2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide

C19H13ClN6O4S2 — CID 41211519

About 2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide

2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 41211519) has the molecular formula C19H13ClN6O4S2 and a molecular weight of 488.94 g/mol. Its IUPAC name is 2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 41211519
• Molecular Formula: C19H13ClN6O4S2
• Molecular Weight: 488.94 g/mol
• Exact Mass: 488.01
• IUPAC Name: 2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
• SMILES: O=C(Cc1csc(NC(=O)Nc2cccc(Cl)c2)n1)Nc1nc2ccc([N+](=O)[O-])cc2s1
• InChI: InChI=1S/C19H13ClN6O4S2/c20-10-2-1-3-11(6-10)21-17(28)25-18-22-12(9-31-18)7-16(27)24-19-23-14-5-4-13(26(29)30)8-15(14)32-19/h1-6,8-9H,7H2,(H,23,24,27)(H2,21,22,25,28)
• InChIKey: VXXSTLMUWQVHMJ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 139.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.94
LogP ≤ 5	5.14
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-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide (CID 41211519) is 2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide.

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

The canonical SMILES for 2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide is O=C(Cc1csc(NC(=O)Nc2cccc(Cl)c2)n1)Nc1nc2ccc([N+](=O)[O-])cc2s1.

What is the InChIKey of 2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is VXXSTLMUWQVHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN6O4S2/c20-10-2-1-3-11(6-10)21-17(28)25-18-22-12(9-31-18)7-16(27)24-19-23-14-5-4-13(26(29)30)8-15(14)32-19/h1-6,8-9H,7H2,(H,23,24,27)(H2,21,22,25,28).

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

2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 488.94 g/mol, XLogP of 5.14, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 41211519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).