(E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

C27H25N3O2S2 — CID 135775804

About (E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

(E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 135775804) has the molecular formula C27H25N3O2S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is (E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
• PubChem CID: 135775804
• Molecular Formula: C27H25N3O2S2
• Molecular Weight: 487.65 g/mol
• Exact Mass: 487.14
• IUPAC Name: (E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
• SMILES: Cc1cc(NC(=S)NC(=O)/C=C/c2ccc(C(C)C)cc2)cc(-c2nc3ccccc3s2)c1O
• InChI: InChI=1S/C27H25N3O2S2/c1-16(2)19-11-8-18(9-12-19)10-13-24(31)30-27(33)28-20-14-17(3)25(32)21(15-20)26-29-22-6-4-5-7-23(22)34-26/h4-16,32H,1-3H3,(H2,28,30,31,33)/b13-10+
• InChIKey: IOQXUMXRDGBGTM-JLHYYAGUSA-N
• XLogP: 6.63
• TPSA: 74.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.65
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 135775804) is (E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is Cc1cc(NC(=S)NC(=O)/C=C/c2ccc(C(C)C)cc2)cc(-c2nc3ccccc3s2)c1O.

What is the InChIKey of (E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

The InChIKey is IOQXUMXRDGBGTM-JLHYYAGUSA-N. The full InChI is InChI=1S/C27H25N3O2S2/c1-16(2)19-11-8-18(9-12-19)10-13-24(31)30-27(33)28-20-14-17(3)25(32)21(15-20)26-29-22-6-4-5-7-23(22)34-26/h4-16,32H,1-3H3,(H2,28,30,31,33)/b13-10+.

What are the key properties of (E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

(E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 487.65 g/mol, XLogP of 6.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 135775804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).