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

C22H24FN3O4S — CID 11941173

About (3aS,4R,5R,7R,7aR)-3-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 11941173) has the molecular formula C22H24FN3O4S and a molecular weight of 445.52 g/mol. Its IUPAC name is (3aS,4R,5R,7R,7aR)-3-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
• PubChem CID: 11941173
• Molecular Formula: C22H24FN3O4S
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.15
• IUPAC Name: (3aS,4R,5R,7R,7aR)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
• SMILES: COc1ccc(/N=C2\S[C@H]3[C@H]([C@@H](O)[C@H](O)C[C@@H]3C(N)=O)N2Cc2ccc(F)cc2)cc1
• InChI: InChI=1S/C22H24FN3O4S/c1-30-15-8-6-14(7-9-15)25-22-26(11-12-2-4-13(23)5-3-12)18-19(28)17(27)10-16(21(24)29)20(18)31-22/h2-9,16-20,27-28H,10-11H2,1H3,(H2,24,29)/b25-22-/t16-,17+,18-,19-,20+/m0/s1
• InChIKey: JKGLYRUJTULDFV-FCCRUCBYSA-N
• XLogP: 2.04
• TPSA: 108.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,7R,7aR)-3-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 11941173) is (3aS,4R,5R,7R,7aR)-3-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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)N2Cc2ccc(F)cc2)cc1.

What is the InChIKey of (3aS,4R,5R,7R,7aR)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?

The InChIKey is JKGLYRUJTULDFV-FCCRUCBYSA-N. The full InChI is InChI=1S/C22H24FN3O4S/c1-30-15-8-6-14(7-9-15)25-22-26(11-12-2-4-13(23)5-3-12)18-19(28)17(27)10-16(21(24)29)20(18)31-22/h2-9,16-20,27-28H,10-11H2,1H3,(H2,24,29)/b25-22-/t16-,17+,18-,19-,20+/m0/s1.

What are the key properties of (3aS,4R,5R,7R,7aR)-3-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 2.04, 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-[(4-fluorophenyl)methyl]-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 11941173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).