(E)-but-2-enedioic acid;7-chloro-2-[2-[5-[cyclohexyl(methyl)amino]pentoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one

C32H41ClN2O7S — CID 70418417

IUPAC(E)-but-2-enedioic acid;7-chloro-2-[2-[5-[cyclohexyl(methyl)amino]pentoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
SMILESCOc1ccc(OCCCCCN(C)C2CCCCC2)c(C2Sc3cc(Cl)ccc3N(C)C2=O)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C28H37ClN2O3S.C4H4O4/c1-30(21-10-6-4-7-11-21)16-8-5-9-17-34-25-15-13-22(33-3)19-23(25)27-28(32)31(2)24-14-12-20(29)18-26(24)35-27;5-3(6)1-2-4(7)8/h12-15,18-19,21,27H,4-11,16-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyGZAWVNVJVSKMIH-WLHGVMLRSA-N
MW633.21 g/mol
LogP6.68
Rot. Bonds12

About (E)-but-2-enedioic acid;7-chloro-2-[2-[5-[cyclohexyl(methyl)amino]pentoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one

(E)-but-2-enedioic acid;7-chloro-2-[2-[5-[cyclohexyl(methyl)amino]pentoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one (PubChem CID 70418417) has the molecular formula C32H41ClN2O7S and a molecular weight of 633.21 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;7-chloro-2-[2-[5-[cyclohexyl(methyl)amino]pentoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;7-chloro-2-[2-[5-[cyclohexyl(methyl)amino]pentoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
PubChem CID70418417
Molecular FormulaC32H41ClN2O7S
Molecular Weight633.21 g/mol
Exact Mass632.23
IUPAC Name(E)-but-2-enedioic acid;7-chloro-2-[2-[5-[cyclohexyl(methyl)amino]pentoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
SMILESCOc1ccc(OCCCCCN(C)C2CCCCC2)c(C2Sc3cc(Cl)ccc3N(C)C2=O)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C28H37ClN2O3S.C4H4O4/c1-30(21-10-6-4-7-11-21)16-8-5-9-17-34-25-15-13-22(33-3)19-23(25)27-28(32)31(2)24-14-12-20(29)18-26(24)35-27;5-3(6)1-2-4(7)8/h12-15,18-19,21,27H,4-11,16-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyGZAWVNVJVSKMIH-WLHGVMLRSA-N
XLogP6.68
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.21
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;7-chloro-2-[2-[5-[cyclohexyl(methyl)amino]pentoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one?
The IUPAC name of (E)-but-2-enedioic acid;7-chloro-2-[2-[5-[cyclohexyl(methyl)amino]pentoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one (CID 70418417) is (E)-but-2-enedioic acid;7-chloro-2-[2-[5-[cyclohexyl(methyl)amino]pentoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one.
What is the SMILES notation for (E)-but-2-enedioic acid;7-chloro-2-[2-[5-[cyclohexyl(methyl)amino]pentoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one?
The canonical SMILES for (E)-but-2-enedioic acid;7-chloro-2-[2-[5-[cyclohexyl(methyl)amino]pentoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one is COc1ccc(OCCCCCN(C)C2CCCCC2)c(C2Sc3cc(Cl)ccc3N(C)C2=O)c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;7-chloro-2-[2-[5-[cyclohexyl(methyl)amino]pentoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one?
The InChIKey is GZAWVNVJVSKMIH-WLHGVMLRSA-N. The full InChI is InChI=1S/C28H37ClN2O3S.C4H4O4/c1-30(21-10-6-4-7-11-21)16-8-5-9-17-34-25-15-13-22(33-3)19-23(25)27-28(32)31(2)24-14-12-20(29)18-26(24)35-27;5-3(6)1-2-4(7)8/h12-15,18-19,21,27H,4-11,16-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;7-chloro-2-[2-[5-[cyclohexyl(methyl)amino]pentoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one?
(E)-but-2-enedioic acid;7-chloro-2-[2-[5-[cyclohexyl(methyl)amino]pentoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one has a molecular weight of 633.21 g/mol, XLogP of 6.68, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;7-chloro-2-[2-[5-[cyclohexyl(methyl)amino]pentoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 70418417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).