N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide

C23H16N4O4S2 — CID 3530612

About N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide

N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 3530612) has the molecular formula C23H16N4O4S2 and a molecular weight of 476.54 g/mol. Its IUPAC name is N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
• PubChem CID: 3530612
• Molecular Formula: C23H16N4O4S2
• Molecular Weight: 476.54 g/mol
• Exact Mass: 476.06
• IUPAC Name: N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
• SMILES: O=C(C=Cc1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1
• InChI: InChI=1S/C23H16N4O4S2/c28-19-10-9-15(13-17(19)22-25-18-6-1-2-7-20(18)33-22)24-23(32)26-21(29)11-8-14-4-3-5-16(12-14)27(30)31/h1-13,28H,(H2,24,26,29,32)
• InChIKey: IGDFPJGJMMMSPO-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 117.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.54
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?

The IUPAC name of N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide (CID 3530612) is N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide.

What is the SMILES notation for N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?

The canonical SMILES for N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide is O=C(C=Cc1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1.

What is the InChIKey of N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?

The InChIKey is IGDFPJGJMMMSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O4S2/c28-19-10-9-15(13-17(19)22-25-18-6-1-2-7-20(18)33-22)24-23(32)26-21(29)11-8-14-4-3-5-16(12-14)27(30)31/h1-13,28H,(H2,24,26,29,32).

What are the key properties of N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?

N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 476.54 g/mol, XLogP of 5.10, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3530612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).