propan-2-yl 2-[(Z)-(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H26N2O2S2 — CID 127044856

About propan-2-yl 2-[(Z)-(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl 2-[(Z)-(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 127044856) has the molecular formula C24H26N2O2S2 and a molecular weight of 438.62 g/mol. Its IUPAC name is propan-2-yl 2-[(Z)-(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(Z)-(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 127044856
• Molecular Formula: C24H26N2O2S2
• Molecular Weight: 438.62 g/mol
• Exact Mass: 438.14
• IUPAC Name: propan-2-yl 2-[(Z)-(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: C=CCn1c(-c2ccccc2)cs/c1=N\c1sc2c(c1C(=O)OC(C)C)CCCC2
• InChI: InChI=1S/C24H26N2O2S2/c1-4-14-26-19(17-10-6-5-7-11-17)15-29-24(26)25-22-21(23(27)28-16(2)3)18-12-8-9-13-20(18)30-22/h4-7,10-11,15-16H,1,8-9,12-14H2,2-3H3/b25-24-
• InChIKey: CSLGDGGTXWIJGV-IZHYLOQSSA-N
• XLogP: 6.14
• TPSA: 43.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.62
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 2-[(Z)-(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 127044856) is propan-2-yl 2-[(Z)-(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for propan-2-yl 2-[(Z)-(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C=CCn1c(-c2ccccc2)cs/c1=N\c1sc2c(c1C(=O)OC(C)C)CCCC2.

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

The InChIKey is CSLGDGGTXWIJGV-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H26N2O2S2/c1-4-14-26-19(17-10-6-5-7-11-17)15-29-24(26)25-22-21(23(27)28-16(2)3)18-12-8-9-13-20(18)30-22/h4-7,10-11,15-16H,1,8-9,12-14H2,2-3H3/b25-24-.

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

propan-2-yl 2-[(Z)-(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 438.62 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(Z)-(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 127044856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).