3-(4-chlorophenyl)-N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1-phenylpyrazole-4-carboxamide

C27H20ClN5O3S — CID 3951573

About 3-(4-chlorophenyl)-N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1-phenylpyrazole-4-carboxamide

3-(4-chlorophenyl)-N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 3951573) has the molecular formula C27H20ClN5O3S and a molecular weight of 530.01 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1-phenylpyrazole-4-carboxamide
• PubChem CID: 3951573
• Molecular Formula: C27H20ClN5O3S
• Molecular Weight: 530.01 g/mol
• Exact Mass: 529.10
• IUPAC Name: 3-(4-chlorophenyl)-N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1-phenylpyrazole-4-carboxamide
• SMILES: O=C(NCCN1C(=O)SC(=Cc2cccnc2)C1=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C27H20ClN5O3S/c28-20-10-8-19(9-11-20)24-22(17-33(31-24)21-6-2-1-3-7-21)25(34)30-13-14-32-26(35)23(37-27(32)36)15-18-5-4-12-29-16-18/h1-12,15-17H,13-14H2,(H,30,34)
• InChIKey: MKROVVRNNQNQRJ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.01
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1-phenylpyrazole-4-carboxamide?

The IUPAC name of 3-(4-chlorophenyl)-N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1-phenylpyrazole-4-carboxamide (CID 3951573) is 3-(4-chlorophenyl)-N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1-phenylpyrazole-4-carboxamide.

What is the SMILES notation for 3-(4-chlorophenyl)-N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1-phenylpyrazole-4-carboxamide?

The canonical SMILES for 3-(4-chlorophenyl)-N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1-phenylpyrazole-4-carboxamide is O=C(NCCN1C(=O)SC(=Cc2cccnc2)C1=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.

What is the InChIKey of 3-(4-chlorophenyl)-N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1-phenylpyrazole-4-carboxamide?

The InChIKey is MKROVVRNNQNQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN5O3S/c28-20-10-8-19(9-11-20)24-22(17-33(31-24)21-6-2-1-3-7-21)25(34)30-13-14-32-26(35)23(37-27(32)36)15-18-5-4-12-29-16-18/h1-12,15-17H,13-14H2,(H,30,34).

What are the key properties of 3-(4-chlorophenyl)-N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1-phenylpyrazole-4-carboxamide?

3-(4-chlorophenyl)-N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 530.01 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 3951573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).