2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide

C19H17N3O3S2 — CID 23743450

About 2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide

2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 23743450) has the molecular formula C19H17N3O3S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
• PubChem CID: 23743450
• Molecular Formula: C19H17N3O3S2
• Molecular Weight: 399.50 g/mol
• Exact Mass: 399.07
• IUPAC Name: 2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
• SMILES: Cc1ccc(SC(C)C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
• InChI: InChI=1S/C19H17N3O3S2/c1-12-6-8-16(9-7-12)27-13(2)18(23)21-19-20-17(11-26-19)14-4-3-5-15(10-14)22(24)25/h3-11,13H,1-2H3,(H,20,21,23)
• InChIKey: KHLNIBMFVUYPRS-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 85.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.50
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?

The IUPAC name of 2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide (CID 23743450) is 2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide.

What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?

The canonical SMILES for 2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide is Cc1ccc(SC(C)C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1.

What is the InChIKey of 2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?

The InChIKey is KHLNIBMFVUYPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S2/c1-12-6-8-16(9-7-12)27-13(2)18(23)21-19-20-17(11-26-19)14-4-3-5-15(10-14)22(24)25/h3-11,13H,1-2H3,(H,20,21,23).

What are the key properties of 2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?

2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 399.50 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 23743450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).