N-[[2-[4-[3-(ethylamino)propylsulfanyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-ethylethanamine;N-[[2-[4-(3-hydroxypropylsulfanyl)phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;2-methyloxolane;molecular chlorine;oxolane;3-[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]sulfanylpropyl methanesulfonate

C97H105Cl2N11O18S10 — CID 159592325

IUPACN-[[2-[4-[3-(ethylamino)propylsulfanyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-ethylethanamine;N-[[2-[4-(3-hydroxypropylsulfanyl)phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;2-methyloxolane;molecular chlorine;oxolane;3-[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]sulfanylpropyl methanesulfonate
SMILESC1CCOC1.CC1CCCO1.CCNCC.CCNCCCSc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)cc1.CS(=O)(=O)OCCCSc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)cc1.ClCl.O=C(NCc1cnc(-c2ccc(SCCCO)cc2)s1)c1ccc2c(c1)NC(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C29H28N4O4S3.C28H25N3O7S4.C27H23N3O5S3.C5H10O.C4H11N.C4H8O.Cl2/c1-2-30-14-5-15-38-21-11-8-19(9-12-21)29-32-18-22(39-29)17-31-27(34)20-10-13-26-24(16-20)33-28(35)23-6-3-4-7-25(23)40(26,36)37;1-41(34,35)38-13-4-14-39-20-10-7-18(8-11-20)28-30-17-21(40-28)16-29-26(32)19-9-12-25-23(15-19)31-27(33)22-5-2-3-6-24(22)42(25,36)37;31-12-3-13-36-19-9-6-17(7-10-19)27-29-16-20(37-27)15-28-25(32)18-8-11-24-22(14-18)30-26(33)21-4-1-2-5-23(21)38(24,34)35;1-5-3-2-4-6-5;1-3-5-4-2;1-2-4-5-3-1;1-2/h3-4,6-13,16,18,30H,2,5,14-15,17H2,1H3,(H,31,34)(H,33,35);2-3,5-12,15,17H,4,13-14,16H2,1H3,(H,29,32)(H,31,33);1-2,4-11,14,16,31H,3,12-13,15H2,(H,28,32)(H,30,33);5H,2-4H2,1H3;5H,3-4H2,1-2H3;1-4H2;
InChIKeyDYWFWHHHRPZQRM-UHFFFAOYSA-N
MW2104.54 g/mol
LogP18.42
Rot. Bonds30

About N-[[2-[4-[3-(ethylamino)propylsulfanyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-ethylethanamine;N-[[2-[4-(3-hydroxypropylsulfanyl)phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;2-methyloxolane;molecular chlorine;oxolane;3-[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]sulfanylpropyl methanesulfonate

N-[[2-[4-[3-(ethylamino)propylsulfanyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-ethylethanamine;N-[[2-[4-(3-hydroxypropylsulfanyl)phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;2-methyloxolane;molecular chlorine;oxolane;3-[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]sulfanylpropyl methanesulfonate (PubChem CID 159592325) has the molecular formula C97H105Cl2N11O18S10 and a molecular weight of 2104.54 g/mol. Its IUPAC name is N-[[2-[4-[3-(ethylamino)propylsulfanyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-ethylethanamine;N-[[2-[4-(3-hydroxypropylsulfanyl)phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;2-methyloxolane;molecular chlorine;oxolane;3-[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]sulfanylpropyl methanesulfonate.

Molecular Properties

Compound NameN-[[2-[4-[3-(ethylamino)propylsulfanyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-ethylethanamine;N-[[2-[4-(3-hydroxypropylsulfanyl)phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;2-methyloxolane;molecular chlorine;oxolane;3-[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]sulfanylpropyl methanesulfonate
PubChem CID159592325
Molecular FormulaC97H105Cl2N11O18S10
Molecular Weight2104.54 g/mol
Exact Mass2101.42
IUPAC NameN-[[2-[4-[3-(ethylamino)propylsulfanyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-ethylethanamine;N-[[2-[4-(3-hydroxypropylsulfanyl)phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;2-methyloxolane;molecular chlorine;oxolane;3-[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]sulfanylpropyl methanesulfonate
SMILESC1CCOC1.CC1CCCO1.CCNCC.CCNCCCSc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)cc1.CS(=O)(=O)OCCCSc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)cc1.ClCl.O=C(NCc1cnc(-c2ccc(SCCCO)cc2)s1)c1ccc2c(c1)NC(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C29H28N4O4S3.C28H25N3O7S4.C27H23N3O5S3.C5H10O.C4H11N.C4H8O.Cl2/c1-2-30-14-5-15-38-21-11-8-19(9-12-21)29-32-18-22(39-29)17-31-27(34)20-10-13-26-24(16-20)33-28(35)23-6-3-4-7-25(23)40(26,36)37;1-41(34,35)38-13-4-14-39-20-10-7-18(8-11-20)28-30-17-21(40-28)16-29-26(32)19-9-12-25-23(15-19)31-27(33)22-5-2-3-6-24(22)42(25,36)37;31-12-3-13-36-19-9-6-17(7-10-19)27-29-16-20(37-27)15-28-25(32)18-8-11-24-22(14-18)30-26(33)21-4-1-2-5-23(21)38(24,34)35;1-5-3-2-4-6-5;1-3-5-4-2;1-2-4-5-3-1;1-2/h3-4,6-13,16,18,30H,2,5,14-15,17H2,1H3,(H,31,34)(H,33,35);2-3,5-12,15,17H,4,13-14,16H2,1H3,(H,29,32)(H,31,33);1-2,4-11,14,16,31H,3,12-13,15H2,(H,28,32)(H,30,33);5H,2-4H2,1H3;5H,3-4H2,1-2H3;1-4H2;
InChIKeyDYWFWHHHRPZQRM-UHFFFAOYSA-N
XLogP18.42
TPSA421.81 Ų
H-Bond Donors9
H-Bond Acceptors29
Rotatable Bonds30
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002104.54
LogP ≤ 518.42
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze N-[[2-[4-[3-(ethylamino)propylsulfanyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-ethylethanamine;N-[[2-[4-(3-hydroxypropylsulfanyl)phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;2-methyloxolane;molecular chlorine;oxolane;3-[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]sulfanylpropyl methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-[3-(ethylamino)propylsulfanyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-ethylethanamine;N-[[2-[4-(3-hydroxypropylsulfanyl)phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;2-methyloxolane;molecular chlorine;oxolane;3-[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]sulfanylpropyl methanesulfonate?
The IUPAC name of N-[[2-[4-[3-(ethylamino)propylsulfanyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-ethylethanamine;N-[[2-[4-(3-hydroxypropylsulfanyl)phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;2-methyloxolane;molecular chlorine;oxolane;3-[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]sulfanylpropyl methanesulfonate (CID 159592325) is N-[[2-[4-[3-(ethylamino)propylsulfanyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-ethylethanamine;N-[[2-[4-(3-hydroxypropylsulfanyl)phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;2-methyloxolane;molecular chlorine;oxolane;3-[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]sulfanylpropyl methanesulfonate.
What is the SMILES notation for N-[[2-[4-[3-(ethylamino)propylsulfanyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-ethylethanamine;N-[[2-[4-(3-hydroxypropylsulfanyl)phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;2-methyloxolane;molecular chlorine;oxolane;3-[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]sulfanylpropyl methanesulfonate?
The canonical SMILES for N-[[2-[4-[3-(ethylamino)propylsulfanyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-ethylethanamine;N-[[2-[4-(3-hydroxypropylsulfanyl)phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;2-methyloxolane;molecular chlorine;oxolane;3-[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]sulfanylpropyl methanesulfonate is C1CCOC1.CC1CCCO1.CCNCC.CCNCCCSc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)cc1.CS(=O)(=O)OCCCSc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)cc1.ClCl.O=C(NCc1cnc(-c2ccc(SCCCO)cc2)s1)c1ccc2c(c1)NC(=O)c1ccccc1S2(=O)=O.
What is the InChIKey of N-[[2-[4-[3-(ethylamino)propylsulfanyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-ethylethanamine;N-[[2-[4-(3-hydroxypropylsulfanyl)phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;2-methyloxolane;molecular chlorine;oxolane;3-[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]sulfanylpropyl methanesulfonate?
The InChIKey is DYWFWHHHRPZQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4S3.C28H25N3O7S4.C27H23N3O5S3.C5H10O.C4H11N.C4H8O.Cl2/c1-2-30-14-5-15-38-21-11-8-19(9-12-21)29-32-18-22(39-29)17-31-27(34)20-10-13-26-24(16-20)33-28(35)23-6-3-4-7-25(23)40(26,36)37;1-41(34,35)38-13-4-14-39-20-10-7-18(8-11-20)28-30-17-21(40-28)16-29-26(32)19-9-12-25-23(15-19)31-27(33)22-5-2-3-6-24(22)42(25,36)37;31-12-3-13-36-19-9-6-17(7-10-19)27-29-16-20(37-27)15-28-25(32)18-8-11-24-22(14-18)30-26(33)21-4-1-2-5-23(21)38(24,34)35;1-5-3-2-4-6-5;1-3-5-4-2;1-2-4-5-3-1;1-2/h3-4,6-13,16,18,30H,2,5,14-15,17H2,1H3,(H,31,34)(H,33,35);2-3,5-12,15,17H,4,13-14,16H2,1H3,(H,29,32)(H,31,33);1-2,4-11,14,16,31H,3,12-13,15H2,(H,28,32)(H,30,33);5H,2-4H2,1H3;5H,3-4H2,1-2H3;1-4H2;.
What are the key properties of N-[[2-[4-[3-(ethylamino)propylsulfanyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-ethylethanamine;N-[[2-[4-(3-hydroxypropylsulfanyl)phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;2-methyloxolane;molecular chlorine;oxolane;3-[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]sulfanylpropyl methanesulfonate?
N-[[2-[4-[3-(ethylamino)propylsulfanyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-ethylethanamine;N-[[2-[4-(3-hydroxypropylsulfanyl)phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;2-methyloxolane;molecular chlorine;oxolane;3-[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]sulfanylpropyl methanesulfonate has a molecular weight of 2104.54 g/mol, XLogP of 18.42, 30 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-[3-(ethylamino)propylsulfanyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-ethylethanamine;N-[[2-[4-(3-hydroxypropylsulfanyl)phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;2-methyloxolane;molecular chlorine;oxolane;3-[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]sulfanylpropyl methanesulfonate is sourced from PubChem (CID 159592325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).