(3aS,4R,5R,7R,7aR)-3-benzyl-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

C21H23N3O3S — CID 11941234

IUPAC(3aS,4R,5R,7R,7aR)-3-benzyl-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESNC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@H]2[C@@H]1S/C(=N\c1ccccc1)N2Cc1ccccc1
InChIInChI=1S/C21H23N3O3S/c22-20(27)15-11-16(25)18(26)17-19(15)28-21(23-14-9-5-2-6-10-14)24(17)12-13-7-3-1-4-8-13/h1-10,15-19,25-26H,11-12H2,(H2,22,27)/b23-21-/t15-,16+,17-,18-,19+/m0/s1
InChIKeyBRXMYEXESNYLEL-GJZTYRRGSA-N
MW397.50 g/mol
LogP1.89
Rot. Bonds4

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

(3aS,4R,5R,7R,7aR)-3-benzyl-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 11941234) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is (3aS,4R,5R,7R,7aR)-3-benzyl-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name(3aS,4R,5R,7R,7aR)-3-benzyl-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID11941234
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name(3aS,4R,5R,7R,7aR)-3-benzyl-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESNC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@H]2[C@@H]1S/C(=N\c1ccccc1)N2Cc1ccccc1
InChIInChI=1S/C21H23N3O3S/c22-20(27)15-11-16(25)18(26)17-19(15)28-21(23-14-9-5-2-6-10-14)24(17)12-13-7-3-1-4-8-13/h1-10,15-19,25-26H,11-12H2,(H2,22,27)/b23-21-/t15-,16+,17-,18-,19+/m0/s1
InChIKeyBRXMYEXESNYLEL-GJZTYRRGSA-N
XLogP1.89
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,7R,7aR)-3-benzyl-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of (3aS,4R,5R,7R,7aR)-3-benzyl-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 11941234) is (3aS,4R,5R,7R,7aR)-3-benzyl-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for (3aS,4R,5R,7R,7aR)-3-benzyl-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for (3aS,4R,5R,7R,7aR)-3-benzyl-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is NC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@H]2[C@@H]1S/C(=N\c1ccccc1)N2Cc1ccccc1.
What is the InChIKey of (3aS,4R,5R,7R,7aR)-3-benzyl-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is BRXMYEXESNYLEL-GJZTYRRGSA-N. The full InChI is InChI=1S/C21H23N3O3S/c22-20(27)15-11-16(25)18(26)17-19(15)28-21(23-14-9-5-2-6-10-14)24(17)12-13-7-3-1-4-8-13/h1-10,15-19,25-26H,11-12H2,(H2,22,27)/b23-21-/t15-,16+,17-,18-,19+/m0/s1.
What are the key properties of (3aS,4R,5R,7R,7aR)-3-benzyl-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
(3aS,4R,5R,7R,7aR)-3-benzyl-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,7R,7aR)-3-benzyl-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 11941234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).