2-[(3-chlorophenyl)carbamoylamino]-4-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide

C19H13ClN6O4S2 — CID 16897523

About 2-[(3-chlorophenyl)carbamoylamino]-4-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide

2-[(3-chlorophenyl)carbamoylamino]-4-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide (PubChem CID 16897523) has the molecular formula C19H13ClN6O4S2 and a molecular weight of 488.94 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)carbamoylamino]-4-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(3-chlorophenyl)carbamoylamino]-4-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide
• PubChem CID: 16897523
• Molecular Formula: C19H13ClN6O4S2
• Molecular Weight: 488.94 g/mol
• Exact Mass: 488.01
• IUPAC Name: 2-[(3-chlorophenyl)carbamoylamino]-4-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(NC(=O)Nc2cccc(Cl)c2)sc1C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1
• InChI: InChI=1S/C19H13ClN6O4S2/c1-9-15(32-18(21-9)25-17(28)22-11-4-2-3-10(20)7-11)16(27)24-19-23-13-6-5-12(26(29)30)8-14(13)31-19/h2-8H,1H3,(H,23,24,27)(H2,21,22,25,28)
• InChIKey: ZWQPCMNQXZCFOC-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 139.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.94
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[(3-chlorophenyl)carbamoylamino]-4-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[(3-chlorophenyl)carbamoylamino]-4-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide (CID 16897523) is 2-[(3-chlorophenyl)carbamoylamino]-4-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[(3-chlorophenyl)carbamoylamino]-4-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[(3-chlorophenyl)carbamoylamino]-4-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide is Cc1nc(NC(=O)Nc2cccc(Cl)c2)sc1C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1.

What is the InChIKey of 2-[(3-chlorophenyl)carbamoylamino]-4-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide?

The InChIKey is ZWQPCMNQXZCFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN6O4S2/c1-9-15(32-18(21-9)25-17(28)22-11-4-2-3-10(20)7-11)16(27)24-19-23-13-6-5-12(26(29)30)8-14(13)31-19/h2-8H,1H3,(H,23,24,27)(H2,21,22,25,28).

What are the key properties of 2-[(3-chlorophenyl)carbamoylamino]-4-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide?

2-[(3-chlorophenyl)carbamoylamino]-4-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 488.94 g/mol, XLogP of 5.52, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chlorophenyl)carbamoylamino]-4-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 16897523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).