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

C21H22FN3O3S — CID 11941184

IUPAC(3aS,4R,5R,7R,7aR)-3-[(4-fluorophenyl)methyl]-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)N2Cc1ccc(F)cc1
InChIInChI=1S/C21H22FN3O3S/c22-13-8-6-12(7-9-13)11-25-17-18(27)16(26)10-15(20(23)28)19(17)29-21(25)24-14-4-2-1-3-5-14/h1-9,15-19,26-27H,10-11H2,(H2,23,28)/b24-21-/t15-,16+,17-,18-,19+/m0/s1
InChIKeyBMTOQNROZIYFKS-ZJQYEIQWSA-N
MW415.49 g/mol
LogP2.03
Rot. Bonds4

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

(3aS,4R,5R,7R,7aR)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 11941184) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is (3aS,4R,5R,7R,7aR)-3-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID11941184
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Name(3aS,4R,5R,7R,7aR)-3-[(4-fluorophenyl)methyl]-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)N2Cc1ccc(F)cc1
InChIInChI=1S/C21H22FN3O3S/c22-13-8-6-12(7-9-13)11-25-17-18(27)16(26)10-15(20(23)28)19(17)29-21(25)24-14-4-2-1-3-5-14/h1-9,15-19,26-27H,10-11H2,(H2,23,28)/b24-21-/t15-,16+,17-,18-,19+/m0/s1
InChIKeyBMTOQNROZIYFKS-ZJQYEIQWSA-N
XLogP2.03
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,4R,5R,7R,7aR)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,7R,7aR)-3-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 11941184) is (3aS,4R,5R,7R,7aR)-3-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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)N2Cc1ccc(F)cc1.
What is the InChIKey of (3aS,4R,5R,7R,7aR)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is BMTOQNROZIYFKS-ZJQYEIQWSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c22-13-8-6-12(7-9-13)11-25-17-18(27)16(26)10-15(20(23)28)19(17)29-21(25)24-14-4-2-1-3-5-14/h1-9,15-19,26-27H,10-11H2,(H2,23,28)/b24-21-/t15-,16+,17-,18-,19+/m0/s1.
What are the key properties of (3aS,4R,5R,7R,7aR)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
(3aS,4R,5R,7R,7aR)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 415.49 g/mol, XLogP of 2.03, 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-[(4-fluorophenyl)methyl]-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 11941184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).