(E)-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide

C31H25N3O2S2 — CID 21168696

About (E)-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide

(E)-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide (PubChem CID 21168696) has the molecular formula C31H25N3O2S2 and a molecular weight of 535.69 g/mol. Its IUPAC name is (E)-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
• PubChem CID: 21168696
• Molecular Formula: C31H25N3O2S2
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.14
• IUPAC Name: (E)-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
• SMILES: Cc1ccc2nc(NC(=O)C(Sc3ccc(NC(=O)/C=C/c4ccccc4)cc3)c3ccccc3)sc2c1
• InChI: InChI=1S/C31H25N3O2S2/c1-21-12-18-26-27(20-21)38-31(33-26)34-30(36)29(23-10-6-3-7-11-23)37-25-16-14-24(15-17-25)32-28(35)19-13-22-8-4-2-5-9-22/h2-20,29H,1H3,(H,32,35)(H,33,34,36)/b19-13+
• InChIKey: SXBTTWGEEJKUBA-CPNJWEJPSA-N
• XLogP: 7.73
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide (CID 21168696) is (E)-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide.

What is the SMILES notation for (E)-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide?

The canonical SMILES for (E)-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide is Cc1ccc2nc(NC(=O)C(Sc3ccc(NC(=O)/C=C/c4ccccc4)cc3)c3ccccc3)sc2c1.

What is the InChIKey of (E)-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide?

The InChIKey is SXBTTWGEEJKUBA-CPNJWEJPSA-N. The full InChI is InChI=1S/C31H25N3O2S2/c1-21-12-18-26-27(20-21)38-31(33-26)34-30(36)29(23-10-6-3-7-11-23)37-25-16-14-24(15-17-25)32-28(35)19-13-22-8-4-2-5-9-22/h2-20,29H,1H3,(H,32,35)(H,33,34,36)/b19-13+.

What are the key properties of (E)-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide?

(E)-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide has a molecular weight of 535.69 g/mol, XLogP of 7.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 21168696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).