2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide

C29H26ClN5O6S3 — CID 6530610

About 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide

2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide (PubChem CID 6530610) has the molecular formula C29H26ClN5O6S3 and a molecular weight of 672.21 g/mol. Its IUPAC name is 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide
• PubChem CID: 6530610
• Molecular Formula: C29H26ClN5O6S3
• Molecular Weight: 672.21 g/mol
• Exact Mass: 671.07
• IUPAC Name: 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide
• SMILES: Cc1c(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)NCCN3C(=O)S/C(=C\c4cccs4)C3=O)c2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C29H26ClN5O6S3/c1-18-25(28(38)35(32(18)2)19-8-5-4-6-9-19)33(3)44(40,41)21-11-12-23(30)22(17-21)26(36)31-13-14-34-27(37)24(43-29(34)39)16-20-10-7-15-42-20/h4-12,15-17H,13-14H2,1-3H3,(H,31,36)/b24-16-
• InChIKey: DGSWMEHVVHTTIP-JLPGSUDCSA-N
• XLogP: 4.49
• TPSA: 130.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.21
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide?

The IUPAC name of 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide (CID 6530610) is 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide.

What is the SMILES notation for 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide?

The canonical SMILES for 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide is Cc1c(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)NCCN3C(=O)S/C(=C\c4cccs4)C3=O)c2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide?

The InChIKey is DGSWMEHVVHTTIP-JLPGSUDCSA-N. The full InChI is InChI=1S/C29H26ClN5O6S3/c1-18-25(28(38)35(32(18)2)19-8-5-4-6-9-19)33(3)44(40,41)21-11-12-23(30)22(17-21)26(36)31-13-14-34-27(37)24(43-29(34)39)16-20-10-7-15-42-20/h4-12,15-17H,13-14H2,1-3H3,(H,31,36)/b24-16-.

What are the key properties of 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide?

2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide has a molecular weight of 672.21 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide is sourced from PubChem (CID 6530610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).