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

C22H31N3O4S — CID 11941289

IUPAC(3aS,4R,5R,7R,7aR)-3-(cyclohexylmethyl)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-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)N2CC2CCCCC2)cc1
InChIInChI=1S/C22H31N3O4S/c1-29-15-9-7-14(8-10-15)24-22-25(12-13-5-3-2-4-6-13)18-19(27)17(26)11-16(21(23)28)20(18)30-22/h7-10,13,16-20,26-27H,2-6,11-12H2,1H3,(H2,23,28)/b24-22-/t16-,17+,18-,19-,20+/m0/s1
InChIKeyWHGZVAODCFXNLJ-KMDCMAGVSA-N
MW433.57 g/mol
LogP2.28
Rot. Bonds5

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

(3aS,4R,5R,7R,7aR)-3-(cyclohexylmethyl)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 11941289) has the molecular formula C22H31N3O4S and a molecular weight of 433.57 g/mol. Its IUPAC name is (3aS,4R,5R,7R,7aR)-3-(cyclohexylmethyl)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name(3aS,4R,5R,7R,7aR)-3-(cyclohexylmethyl)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID11941289
Molecular FormulaC22H31N3O4S
Molecular Weight433.57 g/mol
Exact Mass433.20
IUPAC Name(3aS,4R,5R,7R,7aR)-3-(cyclohexylmethyl)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-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)N2CC2CCCCC2)cc1
InChIInChI=1S/C22H31N3O4S/c1-29-15-9-7-14(8-10-15)24-22-25(12-13-5-3-2-4-6-13)18-19(27)17(26)11-16(21(23)28)20(18)30-22/h7-10,13,16-20,26-27H,2-6,11-12H2,1H3,(H2,23,28)/b24-22-/t16-,17+,18-,19-,20+/m0/s1
InChIKeyWHGZVAODCFXNLJ-KMDCMAGVSA-N
XLogP2.28
TPSA108.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,4R,5R,7R,7aR)-3-(cyclohexylmethyl)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-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)-3-(cyclohexylmethyl)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of (3aS,4R,5R,7R,7aR)-3-(cyclohexylmethyl)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 11941289) is (3aS,4R,5R,7R,7aR)-3-(cyclohexylmethyl)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for (3aS,4R,5R,7R,7aR)-3-(cyclohexylmethyl)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for (3aS,4R,5R,7R,7aR)-3-(cyclohexylmethyl)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-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)N2CC2CCCCC2)cc1.
What is the InChIKey of (3aS,4R,5R,7R,7aR)-3-(cyclohexylmethyl)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is WHGZVAODCFXNLJ-KMDCMAGVSA-N. The full InChI is InChI=1S/C22H31N3O4S/c1-29-15-9-7-14(8-10-15)24-22-25(12-13-5-3-2-4-6-13)18-19(27)17(26)11-16(21(23)28)20(18)30-22/h7-10,13,16-20,26-27H,2-6,11-12H2,1H3,(H2,23,28)/b24-22-/t16-,17+,18-,19-,20+/m0/s1.
What are the key properties of (3aS,4R,5R,7R,7aR)-3-(cyclohexylmethyl)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
(3aS,4R,5R,7R,7aR)-3-(cyclohexylmethyl)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 433.57 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,7R,7aR)-3-(cyclohexylmethyl)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 11941289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).