propan-2-yl 4-[[(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate

C25H18ClN3O4S — CID 27532530

About propan-2-yl 4-[[(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate

propan-2-yl 4-[[(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate (PubChem CID 27532530) has the molecular formula C25H18ClN3O4S and a molecular weight of 491.96 g/mol. Its IUPAC name is propan-2-yl 4-[[(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 4-[[(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate
• PubChem CID: 27532530
• Molecular Formula: C25H18ClN3O4S
• Molecular Weight: 491.96 g/mol
• Exact Mass: 491.07
• IUPAC Name: propan-2-yl 4-[[(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate
• SMILES: CC(C)OC(=O)c1ccc(N/C=C(\C#N)c2nc(-c3cc4cc(Cl)ccc4oc3=O)cs2)cc1
• InChI: InChI=1S/C25H18ClN3O4S/c1-14(2)32-24(30)15-3-6-19(7-4-15)28-12-17(11-27)23-29-21(13-34-23)20-10-16-9-18(26)5-8-22(16)33-25(20)31/h3-10,12-14,28H,1-2H3/b17-12+
• InChIKey: RLFIDXQVQXVWTA-SFQUDFHCSA-N
• XLogP: 6.11
• TPSA: 105.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.96
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate?

The IUPAC name of propan-2-yl 4-[[(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate (CID 27532530) is propan-2-yl 4-[[(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate.

What is the SMILES notation for propan-2-yl 4-[[(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate?

The canonical SMILES for propan-2-yl 4-[[(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate is CC(C)OC(=O)c1ccc(N/C=C(\C#N)c2nc(-c3cc4cc(Cl)ccc4oc3=O)cs2)cc1.

What is the InChIKey of propan-2-yl 4-[[(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate?

The InChIKey is RLFIDXQVQXVWTA-SFQUDFHCSA-N. The full InChI is InChI=1S/C25H18ClN3O4S/c1-14(2)32-24(30)15-3-6-19(7-4-15)28-12-17(11-27)23-29-21(13-34-23)20-10-16-9-18(26)5-8-22(16)33-25(20)31/h3-10,12-14,28H,1-2H3/b17-12+.

What are the key properties of propan-2-yl 4-[[(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate?

propan-2-yl 4-[[(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate has a molecular weight of 491.96 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[[(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate is sourced from PubChem (CID 27532530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).