N-butyl-3-[5-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]thiophen-2-yl]benzenesulfonamide

C27H23N3O4S3 — CID 87633925

About N-butyl-3-[5-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]thiophen-2-yl]benzenesulfonamide

N-butyl-3-[5-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]thiophen-2-yl]benzenesulfonamide (PubChem CID 87633925) has the molecular formula C27H23N3O4S3 and a molecular weight of 549.70 g/mol. Its IUPAC name is N-butyl-3-[5-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]thiophen-2-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-butyl-3-[5-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]thiophen-2-yl]benzenesulfonamide
• PubChem CID: 87633925
• Molecular Formula: C27H23N3O4S3
• Molecular Weight: 549.70 g/mol
• Exact Mass: 549.09
• IUPAC Name: N-butyl-3-[5-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]thiophen-2-yl]benzenesulfonamide
• SMILES: CCCCNS(=O)(=O)c1cccc(-c2ccc(-c3ccnc4ccc(C=C5SC(=O)NC5=O)cc34)s2)c1
• InChI: InChI=1S/C27H23N3O4S3/c1-2-3-12-29-37(33,34)19-6-4-5-18(16-19)23-9-10-24(35-23)20-11-13-28-22-8-7-17(14-21(20)22)15-25-26(31)30-27(32)36-25/h4-11,13-16,29H,2-3,12H2,1H3,(H,30,31,32)
• InChIKey: PQJPIRNZAAETSA-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 105.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.70
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[5-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]thiophen-2-yl]benzenesulfonamide?

The IUPAC name of N-butyl-3-[5-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]thiophen-2-yl]benzenesulfonamide (CID 87633925) is N-butyl-3-[5-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]thiophen-2-yl]benzenesulfonamide.

What is the SMILES notation for N-butyl-3-[5-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]thiophen-2-yl]benzenesulfonamide?

The canonical SMILES for N-butyl-3-[5-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]thiophen-2-yl]benzenesulfonamide is CCCCNS(=O)(=O)c1cccc(-c2ccc(-c3ccnc4ccc(C=C5SC(=O)NC5=O)cc34)s2)c1.

What is the InChIKey of N-butyl-3-[5-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]thiophen-2-yl]benzenesulfonamide?

The InChIKey is PQJPIRNZAAETSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4S3/c1-2-3-12-29-37(33,34)19-6-4-5-18(16-19)23-9-10-24(35-23)20-11-13-28-22-8-7-17(14-21(20)22)15-25-26(31)30-27(32)36-25/h4-11,13-16,29H,2-3,12H2,1H3,(H,30,31,32).

What are the key properties of N-butyl-3-[5-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]thiophen-2-yl]benzenesulfonamide?

N-butyl-3-[5-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]thiophen-2-yl]benzenesulfonamide has a molecular weight of 549.70 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-3-[5-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]thiophen-2-yl]benzenesulfonamide is sourced from PubChem (CID 87633925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).