CID 158371155

C62H79B101Br2N8O12S2- — CID 158371155

IUPAC—
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.O=C(Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)OC3CCOCC3)CCC4)cc2s1)C1CC1.O=C(Nc1nc2ccc(Br)cc2s1)C1CC1.O=C(OC1CCOCC1)N1CCCc2ncc(Br)cc21.[B]B([B])B(B([B])[B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[B]B([B])B([B][BH3-])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C25H26N4O4S.C14H17BrN2O3.C12H24B2O4.C11H9BrN2OS.B50.B49H3/c30-23(15-3-4-15)28-24-27-20-6-5-16(13-22(20)34-24)17-12-21-19(26-14-17)2-1-9-29(21)25(31)33-18-7-10-32-11-8-18;15-10-8-13-12(16-9-10)2-1-5-17(13)14(18)20-11-3-6-19-7-4-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;12-7-3-4-8-9(5-7)16-11(13-8)14-10(15)6-1-2-6;1-27(2)40(28(3)4)46(39(25)26)49(45(37(21)22)38(23)24)50(47(41(29(5)6)30(7)8)42(31(9)10)32(11)12)48(43(33(13)14)34(15)16)44(35(17)18)36(19)20;1-26-39(27(2)3)45(38(24)25)48(44(36(20)21)37(22)23)49(46(40(28(4)5)29(6)7)41(30(8)9)31(10)11)47(42(32(12)13)33(14)15)43(34(16)17)35(18)19/h5-6,12-15,18H,1-4,7-11H2,(H,27,28,30);8-9,11H,1-7H2;1-8H3;3-6H,1-2H2,(H,13,14,15);;1H3/q;;;;;-1
InChIKeyQAYUCKICZWFLFB-UHFFFAOYSA-N
MW2444.31 g/mol
LogP-25.16
Rot. Bonds54

About CID 158371155

CID 158371155 (PubChem CID 158371155) has the molecular formula C62H79B101Br2N8O12S2- and a molecular weight of 2444.31 g/mol.

Molecular Properties

Compound NameCID 158371155
PubChem CID158371155
Molecular FormulaC62H79B101Br2N8O12S2-
Molecular Weight2444.31 g/mol
Exact Mass2461.30
IUPAC Name—
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.O=C(Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)OC3CCOCC3)CCC4)cc2s1)C1CC1.O=C(Nc1nc2ccc(Br)cc2s1)C1CC1.O=C(OC1CCOCC1)N1CCCc2ncc(Br)cc21.[B]B([B])B(B([B])[B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[B]B([B])B([B][BH3-])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C25H26N4O4S.C14H17BrN2O3.C12H24B2O4.C11H9BrN2OS.B50.B49H3/c30-23(15-3-4-15)28-24-27-20-6-5-16(13-22(20)34-24)17-12-21-19(26-14-17)2-1-9-29(21)25(31)33-18-7-10-32-11-8-18;15-10-8-13-12(16-9-10)2-1-5-17(13)14(18)20-11-3-6-19-7-4-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;12-7-3-4-8-9(5-7)16-11(13-8)14-10(15)6-1-2-6;1-27(2)40(28(3)4)46(39(25)26)49(45(37(21)22)38(23)24)50(47(41(29(5)6)30(7)8)42(31(9)10)32(11)12)48(43(33(13)14)34(15)16)44(35(17)18)36(19)20;1-26-39(27(2)3)45(38(24)25)48(44(36(20)21)37(22)23)49(46(40(28(4)5)29(6)7)41(30(8)9)31(10)11)47(42(32(12)13)33(14)15)43(34(16)17)35(18)19/h5-6,12-15,18H,1-4,7-11H2,(H,27,28,30);8-9,11H,1-7H2;1-8H3;3-6H,1-2H2,(H,13,14,15);;1H3/q;;;;;-1
InChIKeyQAYUCKICZWFLFB-UHFFFAOYSA-N
XLogP-25.16
TPSA224.22 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds54
Heavy Atoms187
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002444.31
LogP ≤ 5-25.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze CID 158371155 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 158905364
CID 158905364
(1-oxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 142508034
oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 137368395
oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrazolo[4,5-b]pyridine-1-carboxylate
CID 154645830
cycloheptyl 7-(2-acetamido-1,3-benzothiazol-6-yl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 142508019
cyclohexyl 7-[2-(methylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 167040577
N-[6-(6-amino-5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide;N-(6-bromo-1,3-benzothiazol-2-yl)acetamide;5-bromo-3-methoxypyridin-2-amine;3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 160547796
(4,4-difluorocyclohexyl) N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate
CID 166636378
N-(6-bromo-1,3-benzothiazol-2-yl)-1-(4-chlorobenzoyl)piperidine-4-carboxamide
CID 167759023
N-(6-fluoro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4228851
N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-(4-hydroxypiperidin-1-yl)acetamide
CID 134203953
N-(6-bromo-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylpropanamide
CID 170553043

Frequently Asked Questions

What is the IUPAC name of CID 158371155?
The IUPAC name of CID 158371155 (CID 158371155) is not available.
What is the SMILES notation for CID 158371155?
The canonical SMILES for CID 158371155 is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.O=C(Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)OC3CCOCC3)CCC4)cc2s1)C1CC1.O=C(Nc1nc2ccc(Br)cc2s1)C1CC1.O=C(OC1CCOCC1)N1CCCc2ncc(Br)cc21.[B]B([B])B(B([B])[B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[B]B([B])B([B][BH3-])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 158371155?
The InChIKey is QAYUCKICZWFLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S.C14H17BrN2O3.C12H24B2O4.C11H9BrN2OS.B50.B49H3/c30-23(15-3-4-15)28-24-27-20-6-5-16(13-22(20)34-24)17-12-21-19(26-14-17)2-1-9-29(21)25(31)33-18-7-10-32-11-8-18;15-10-8-13-12(16-9-10)2-1-5-17(13)14(18)20-11-3-6-19-7-4-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;12-7-3-4-8-9(5-7)16-11(13-8)14-10(15)6-1-2-6;1-27(2)40(28(3)4)46(39(25)26)49(45(37(21)22)38(23)24)50(47(41(29(5)6)30(7)8)42(31(9)10)32(11)12)48(43(33(13)14)34(15)16)44(35(17)18)36(19)20;1-26-39(27(2)3)45(38(24)25)48(44(36(20)21)37(22)23)49(46(40(28(4)5)29(6)7)41(30(8)9)31(10)11)47(42(32(12)13)33(14)15)43(34(16)17)35(18)19/h5-6,12-15,18H,1-4,7-11H2,(H,27,28,30);8-9,11H,1-7H2;1-8H3;3-6H,1-2H2,(H,13,14,15);;1H3/q;;;;;-1.
What are the key properties of CID 158371155?
CID 158371155 has a molecular weight of 2444.31 g/mol, XLogP of -25.16, 54 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158371155 is sourced from PubChem (CID 158371155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).