3-(4-chlorophenyl)-1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde

C23H14ClN3O4S — CID 127038437

About 3-(4-chlorophenyl)-1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde

3-(4-chlorophenyl)-1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde (PubChem CID 127038437) has the molecular formula C23H14ClN3O4S and a molecular weight of 463.90 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde
• PubChem CID: 127038437
• Molecular Formula: C23H14ClN3O4S
• Molecular Weight: 463.90 g/mol
• Exact Mass: 463.04
• IUPAC Name: 3-(4-chlorophenyl)-1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde
• SMILES: COc1cccc2cc(-c3csc(-n4cc(C=O)c(-c5ccc(Cl)cc5)n4)n3)c(=O)oc12
• InChI: InChI=1S/C23H14ClN3O4S/c1-30-19-4-2-3-14-9-17(22(29)31-21(14)19)18-12-32-23(25-18)27-10-15(11-28)20(26-27)13-5-7-16(24)8-6-13/h2-12H,1H3
• InChIKey: AEBVRWZKJXXHFF-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 87.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.90
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde?

The IUPAC name of 3-(4-chlorophenyl)-1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde (CID 127038437) is 3-(4-chlorophenyl)-1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde.

What is the SMILES notation for 3-(4-chlorophenyl)-1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde?

The canonical SMILES for 3-(4-chlorophenyl)-1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde is COc1cccc2cc(-c3csc(-n4cc(C=O)c(-c5ccc(Cl)cc5)n4)n3)c(=O)oc12.

What is the InChIKey of 3-(4-chlorophenyl)-1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde?

The InChIKey is AEBVRWZKJXXHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClN3O4S/c1-30-19-4-2-3-14-9-17(22(29)31-21(14)19)18-12-32-23(25-18)27-10-15(11-28)20(26-27)13-5-7-16(24)8-6-13/h2-12H,1H3.

What are the key properties of 3-(4-chlorophenyl)-1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde?

3-(4-chlorophenyl)-1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde has a molecular weight of 463.90 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 127038437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).