(3aS,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

C18H20N4O4S2 — CID 163140360

IUPAC(3aS,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESCOc1ccc(N2C(=S)N[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(=O)Nc4nccs4)[C@@H]32)cc1
InChIInChI=1S/C18H20N4O4S2/c1-26-10-4-2-9(3-5-10)22-14-11(16(25)21-17-19-6-7-28-17)8-12(23)15(24)13(14)20-18(22)27/h2-7,11-15,23-24H,8H2,1H3,(H,20,27)(H,19,21,25)/t11-,12-,13-,14+,15+/m1/s1
InChIKeyJOELWFNLDIKTSW-ZSAUSMIDSA-N
MW420.52 g/mol
LogP0.96
Rot. Bonds4

About (3aS,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

(3aS,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (PubChem CID 163140360) has the molecular formula C18H20N4O4S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is (3aS,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name(3aS,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
PubChem CID163140360
Molecular FormulaC18H20N4O4S2
Molecular Weight420.52 g/mol
Exact Mass420.09
IUPAC Name(3aS,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESCOc1ccc(N2C(=S)N[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(=O)Nc4nccs4)[C@@H]32)cc1
InChIInChI=1S/C18H20N4O4S2/c1-26-10-4-2-9(3-5-10)22-14-11(16(25)21-17-19-6-7-28-17)8-12(23)15(24)13(14)20-18(22)27/h2-7,11-15,23-24H,8H2,1H3,(H,20,27)(H,19,21,25)/t11-,12-,13-,14+,15+/m1/s1
InChIKeyJOELWFNLDIKTSW-ZSAUSMIDSA-N
XLogP0.96
TPSA106.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aS,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide with MolForge

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Related Compounds

4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)cyclohexane-1-carboxamide
CID 66557149
(3aR,4R,6R,7R,7aR)-3-(4-chlorophenyl)-6,7-dihydroxy-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 11940070
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 11940071
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyanilino)-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11940072
(3aS,4R,5R,7R,7aR)-2-(1,3-benzodioxol-5-ylamino)-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780797
3-(4-chlorophenyl)-6,7-dihydroxy-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 73147418
6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 73147419
4,5-dihydroxy-2-(4-methoxyanilino)-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 73147420
2-(1,3-benzodioxol-5-ylamino)-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 74736874
(3aR,4R,5R,7R,7aR)-2-(1,3-benzodioxol-5-ylamino)-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 162905979
(3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyanilino)-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 163120862
(3aS,4R,6R,7R,7aR)-3-(4-chlorophenyl)-6,7-dihydroxy-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 163143908

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The IUPAC name of (3aS,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (CID 163140360) is (3aS,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for (3aS,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The canonical SMILES for (3aS,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is COc1ccc(N2C(=S)N[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(=O)Nc4nccs4)[C@@H]32)cc1.
What is the InChIKey of (3aS,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The InChIKey is JOELWFNLDIKTSW-ZSAUSMIDSA-N. The full InChI is InChI=1S/C18H20N4O4S2/c1-26-10-4-2-9(3-5-10)22-14-11(16(25)21-17-19-6-7-28-17)8-12(23)15(24)13(14)20-18(22)27/h2-7,11-15,23-24H,8H2,1H3,(H,20,27)(H,19,21,25)/t11-,12-,13-,14+,15+/m1/s1.
What are the key properties of (3aS,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
(3aS,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide has a molecular weight of 420.52 g/mol, XLogP of 0.96, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 163140360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).