(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

C20H23N3O4S2 — CID 11941245

IUPAC(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCOc1ccc(/N=C2\S[C@H]3[C@H]([C@@H](O)[C@H](O)C[C@@H]3C(N)=O)N2Cc2cccs2)cc1
InChIInChI=1S/C20H23N3O4S2/c1-27-12-6-4-11(5-7-12)22-20-23(10-13-3-2-8-28-13)16-17(25)15(24)9-14(19(21)26)18(16)29-20/h2-8,14-18,24-25H,9-10H2,1H3,(H2,21,26)/b22-20-/t14-,15+,16-,17-,18+/m0/s1
InChIKeyBJTAGWSEULKZPN-WJJALPGSSA-N
MW433.56 g/mol
LogP1.96
Rot. Bonds5

About (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 11941245) has the molecular formula C20H23N3O4S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID11941245
Molecular FormulaC20H23N3O4S2
Molecular Weight433.56 g/mol
Exact Mass433.11
IUPAC Name(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCOc1ccc(/N=C2\S[C@H]3[C@H]([C@@H](O)[C@H](O)C[C@@H]3C(N)=O)N2Cc2cccs2)cc1
InChIInChI=1S/C20H23N3O4S2/c1-27-12-6-4-11(5-7-12)22-20-23(10-13-3-2-8-28-13)16-17(25)15(24)9-14(19(21)26)18(16)29-20/h2-8,14-18,24-25H,9-10H2,1H3,(H2,21,26)/b22-20-/t14-,15+,16-,17-,18+/m0/s1
InChIKeyBJTAGWSEULKZPN-WJJALPGSSA-N
XLogP1.96
TPSA108.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 11941245) is (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is COc1ccc(/N=C2\S[C@H]3[C@H]([C@@H](O)[C@H](O)C[C@@H]3C(N)=O)N2Cc2cccs2)cc1.
What is the InChIKey of (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is BJTAGWSEULKZPN-WJJALPGSSA-N. The full InChI is InChI=1S/C20H23N3O4S2/c1-27-12-6-4-11(5-7-12)22-20-23(10-13-3-2-8-28-13)16-17(25)15(24)9-14(19(21)26)18(16)29-20/h2-8,14-18,24-25H,9-10H2,1H3,(H2,21,26)/b22-20-/t14-,15+,16-,17-,18+/m0/s1.
What are the key properties of (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 433.56 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 11941245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).