3,6-dichloro-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2-carboxamide

C19H15Cl2N3OS — CID 60596740

About 3,6-dichloro-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2-carboxamide

3,6-dichloro-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2-carboxamide (PubChem CID 60596740) has the molecular formula C19H15Cl2N3OS and a molecular weight of 404.32 g/mol. Its IUPAC name is 3,6-dichloro-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3,6-dichloro-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2-carboxamide
• PubChem CID: 60596740
• Molecular Formula: C19H15Cl2N3OS
• Molecular Weight: 404.32 g/mol
• Exact Mass: 403.03
• IUPAC Name: 3,6-dichloro-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2-carboxamide
• SMILES: O=C(Nc1nc2c(s1)CC(c1ccccc1)CC2)c1nc(Cl)ccc1Cl
• InChI: InChI=1S/C19H15Cl2N3OS/c20-13-7-9-16(21)23-17(13)18(25)24-19-22-14-8-6-12(10-15(14)26-19)11-4-2-1-3-5-11/h1-5,7,9,12H,6,8,10H2,(H,22,24,25)
• InChIKey: ZIMHHGIQVFNJQF-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.32
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2-carboxamide?

The IUPAC name of 3,6-dichloro-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2-carboxamide (CID 60596740) is 3,6-dichloro-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2-carboxamide.

What is the SMILES notation for 3,6-dichloro-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2-carboxamide?

The canonical SMILES for 3,6-dichloro-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2-carboxamide is O=C(Nc1nc2c(s1)CC(c1ccccc1)CC2)c1nc(Cl)ccc1Cl.

What is the InChIKey of 3,6-dichloro-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2-carboxamide?

The InChIKey is ZIMHHGIQVFNJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N3OS/c20-13-7-9-16(21)23-17(13)18(25)24-19-22-14-8-6-12(10-15(14)26-19)11-4-2-1-3-5-11/h1-5,7,9,12H,6,8,10H2,(H,22,24,25).

What are the key properties of 3,6-dichloro-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2-carboxamide?

3,6-dichloro-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2-carboxamide has a molecular weight of 404.32 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-dichloro-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2-carboxamide is sourced from PubChem (CID 60596740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).