ethyl (2R,4Z)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate

C22H24N2O3S — CID 143265994

About ethyl (2R,4Z)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate

ethyl (2R,4Z)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate (PubChem CID 143265994) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is ethyl (2R,4Z)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate.

Molecular Properties

• Compound Name: ethyl (2R,4Z)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate
• PubChem CID: 143265994
• Molecular Formula: C22H24N2O3S
• Molecular Weight: 396.51 g/mol
• Exact Mass: 396.15
• IUPAC Name: ethyl (2R,4Z)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate
• SMILES: C=C/C=C(\C=C/C)C[C@H](C(=O)Nc1nc(-c2ccccc2)cs1)C(=O)OCC
• InChI: InChI=1S/C22H24N2O3S/c1-4-10-16(11-5-2)14-18(21(26)27-6-3)20(25)24-22-23-19(15-28-22)17-12-8-7-9-13-17/h4-5,7-13,15,18H,1,6,14H2,2-3H3,(H,23,24,25)/b11-5-,16-10+/t18-/m1/s1
• InChIKey: IVYAVNWRRDFHHY-GAVCXERHSA-N
• XLogP: 5.01
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.51
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4Z)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate?

The IUPAC name of ethyl (2R,4Z)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate (CID 143265994) is ethyl (2R,4Z)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate.

What is the SMILES notation for ethyl (2R,4Z)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate?

The canonical SMILES for ethyl (2R,4Z)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate is C=C/C=C(\C=C/C)C[C@H](C(=O)Nc1nc(-c2ccccc2)cs1)C(=O)OCC.

What is the InChIKey of ethyl (2R,4Z)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate?

The InChIKey is IVYAVNWRRDFHHY-GAVCXERHSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-4-10-16(11-5-2)14-18(21(26)27-6-3)20(25)24-22-23-19(15-28-22)17-12-8-7-9-13-17/h4-5,7-13,15,18H,1,6,14H2,2-3H3,(H,23,24,25)/b11-5-,16-10+/t18-/m1/s1.

What are the key properties of ethyl (2R,4Z)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate?

ethyl (2R,4Z)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate has a molecular weight of 396.51 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,4Z)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate is sourced from PubChem (CID 143265994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).