4,5-dihydroxy-2-(2-methylpropylimino)-3-[(4-pyridin-2-ylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

C24H30N4O3S — CID 74714166

About 4,5-dihydroxy-2-(2-methylpropylimino)-3-[(4-pyridin-2-ylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

4,5-dihydroxy-2-(2-methylpropylimino)-3-[(4-pyridin-2-ylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 74714166) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is 4,5-dihydroxy-2-(2-methylpropylimino)-3-[(4-pyridin-2-ylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

• Compound Name: 4,5-dihydroxy-2-(2-methylpropylimino)-3-[(4-pyridin-2-ylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
• PubChem CID: 74714166
• Molecular Formula: C24H30N4O3S
• Molecular Weight: 454.60 g/mol
• Exact Mass: 454.20
• IUPAC Name: 4,5-dihydroxy-2-(2-methylpropylimino)-3-[(4-pyridin-2-ylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
• SMILES: CC(C)C/N=C1\SC2C(C(N)=O)CC(O)C(O)C2N1Cc1ccc(-c2ccccn2)cc1
• InChI: InChI=1S/C24H30N4O3S/c1-14(2)12-27-24-28(20-21(30)19(29)11-17(23(25)31)22(20)32-24)13-15-6-8-16(9-7-15)18-5-3-4-10-26-18/h3-10,14,17,19-22,29-30H,11-13H2,1-2H3,(H2,25,31)/b27-24-
• InChIKey: AKAHAIVSSGVITL-PNHLSOANSA-N
• XLogP: 2.27
• TPSA: 112.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.60
LogP ≤ 5	2.27
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 4,5-dihydroxy-2-(2-methylpropylimino)-3-[(4-pyridin-2-ylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?

The IUPAC name of 4,5-dihydroxy-2-(2-methylpropylimino)-3-[(4-pyridin-2-ylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 74714166) is 4,5-dihydroxy-2-(2-methylpropylimino)-3-[(4-pyridin-2-ylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

What is the SMILES notation for 4,5-dihydroxy-2-(2-methylpropylimino)-3-[(4-pyridin-2-ylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?

The canonical SMILES for 4,5-dihydroxy-2-(2-methylpropylimino)-3-[(4-pyridin-2-ylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is CC(C)C/N=C1\SC2C(C(N)=O)CC(O)C(O)C2N1Cc1ccc(-c2ccccn2)cc1.

What is the InChIKey of 4,5-dihydroxy-2-(2-methylpropylimino)-3-[(4-pyridin-2-ylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?

The InChIKey is AKAHAIVSSGVITL-PNHLSOANSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-14(2)12-27-24-28(20-21(30)19(29)11-17(23(25)31)22(20)32-24)13-15-6-8-16(9-7-15)18-5-3-4-10-26-18/h3-10,14,17,19-22,29-30H,11-13H2,1-2H3,(H2,25,31)/b27-24-.

What are the key properties of 4,5-dihydroxy-2-(2-methylpropylimino)-3-[(4-pyridin-2-ylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?

4,5-dihydroxy-2-(2-methylpropylimino)-3-[(4-pyridin-2-ylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 454.60 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dihydroxy-2-(2-methylpropylimino)-3-[(4-pyridin-2-ylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 74714166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).