ethyl 2-[(Z)-(3-benzyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C27H26N2O2S2 — CID 177469008

About ethyl 2-[(Z)-(3-benzyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(Z)-(3-benzyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 177469008) has the molecular formula C27H26N2O2S2 and a molecular weight of 474.65 g/mol. Its IUPAC name is ethyl 2-[(Z)-(3-benzyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(Z)-(3-benzyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 177469008
• Molecular Formula: C27H26N2O2S2
• Molecular Weight: 474.65 g/mol
• Exact Mass: 474.14
• IUPAC Name: ethyl 2-[(Z)-(3-benzyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(/N=c2\scc(-c3ccccc3)n2Cc2ccccc2)sc2c1CCCC2
• InChI: InChI=1S/C27H26N2O2S2/c1-2-31-26(30)24-21-15-9-10-16-23(21)33-25(24)28-27-29(17-19-11-5-3-6-12-19)22(18-32-27)20-13-7-4-8-14-20/h3-8,11-14,18H,2,9-10,15-17H2,1H3/b28-27-
• InChIKey: MAQUUSGIBLISOY-DQSJHHFOSA-N
• XLogP: 6.61
• TPSA: 43.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.65
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(Z)-(3-benzyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[(Z)-(3-benzyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 177469008) is ethyl 2-[(Z)-(3-benzyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[(Z)-(3-benzyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[(Z)-(3-benzyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(/N=c2\scc(-c3ccccc3)n2Cc2ccccc2)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[(Z)-(3-benzyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is MAQUUSGIBLISOY-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H26N2O2S2/c1-2-31-26(30)24-21-15-9-10-16-23(21)33-25(24)28-27-29(17-19-11-5-3-6-12-19)22(18-32-27)20-13-7-4-8-14-20/h3-8,11-14,18H,2,9-10,15-17H2,1H3/b28-27-.

What are the key properties of ethyl 2-[(Z)-(3-benzyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[(Z)-(3-benzyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 474.65 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(Z)-(3-benzyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 177469008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).