5-nitro-N-[[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-1-benzothiophene-2-carboxamide

C25H16N4O4S3 — CID 3555955

About 5-nitro-N-[[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-1-benzothiophene-2-carboxamide

5-nitro-N-[[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-1-benzothiophene-2-carboxamide (PubChem CID 3555955) has the molecular formula C25H16N4O4S3 and a molecular weight of 532.63 g/mol. Its IUPAC name is 5-nitro-N-[[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-nitro-N-[[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 3555955
• Molecular Formula: C25H16N4O4S3
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.03
• IUPAC Name: 5-nitro-N-[[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-1-benzothiophene-2-carboxamide
• SMILES: O=C(NC(=S)Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1)c1cc2cc([N+](=O)[O-])ccc2s1
• InChI: InChI=1S/C25H16N4O4S3/c30-23(22-13-16-12-17(29(31)32)8-11-21(16)36-22)27-24(34)28-25-26-20(14-35-25)15-6-9-19(10-7-15)33-18-4-2-1-3-5-18/h1-14H,(H2,26,27,28,30,34)
• InChIKey: DJWBQTLWVMFVNO-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 106.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 5-nitro-N-[[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-1-benzothiophene-2-carboxamide (CID 3555955) is 5-nitro-N-[[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 5-nitro-N-[[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 5-nitro-N-[[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-1-benzothiophene-2-carboxamide is O=C(NC(=S)Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1)c1cc2cc([N+](=O)[O-])ccc2s1.

What is the InChIKey of 5-nitro-N-[[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-1-benzothiophene-2-carboxamide?

The InChIKey is DJWBQTLWVMFVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N4O4S3/c30-23(22-13-16-12-17(29(31)32)8-11-21(16)36-22)27-24(34)28-25-26-20(14-35-25)15-6-9-19(10-7-15)33-18-4-2-1-3-5-18/h1-14H,(H2,26,27,28,30,34).

What are the key properties of 5-nitro-N-[[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-1-benzothiophene-2-carboxamide?

5-nitro-N-[[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-1-benzothiophene-2-carboxamide has a molecular weight of 532.63 g/mol, XLogP of 6.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-nitro-N-[[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3555955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).