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

C25H21N3O2S2 — CID 23095376

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

(E)-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide (PubChem CID 23095376) has the molecular formula C25H21N3O2S2 and a molecular weight of 459.60 g/mol. Its IUPAC name is (E)-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
• PubChem CID: 23095376
• Molecular Formula: C25H21N3O2S2
• Molecular Weight: 459.60 g/mol
• Exact Mass: 459.11
• IUPAC Name: (E)-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
• SMILES: Cc1ccc2nc(NC(=O)CSc3ccc(NC(=O)/C=C/c4ccccc4)cc3)sc2c1
• InChI: InChI=1S/C25H21N3O2S2/c1-17-7-13-21-22(15-17)32-25(27-21)28-24(30)16-31-20-11-9-19(10-12-20)26-23(29)14-8-18-5-3-2-4-6-18/h2-15H,16H2,1H3,(H,26,29)(H,27,28,30)/b14-8+
• InChIKey: UTKZZHVXIQQBOE-RIYZIHGNSA-N
• XLogP: 5.99
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.60
LogP ≤ 5	5.99
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-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide (CID 23095376) is (E)-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide.

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

The canonical SMILES for (E)-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide is Cc1ccc2nc(NC(=O)CSc3ccc(NC(=O)/C=C/c4ccccc4)cc3)sc2c1.

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

The InChIKey is UTKZZHVXIQQBOE-RIYZIHGNSA-N. The full InChI is InChI=1S/C25H21N3O2S2/c1-17-7-13-21-22(15-17)32-25(27-21)28-24(30)16-31-20-11-9-19(10-12-20)26-23(29)14-8-18-5-3-2-4-6-18/h2-15H,16H2,1H3,(H,26,29)(H,27,28,30)/b14-8+.

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

(E)-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide has a molecular weight of 459.60 g/mol, XLogP of 5.99, 7 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-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 23095376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).