N-[3-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide

C18H13N3O4S3 — CID 140751537

About N-[3-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide

N-[3-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide (PubChem CID 140751537) has the molecular formula C18H13N3O4S3 and a molecular weight of 431.52 g/mol. Its IUPAC name is N-[3-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide
• PubChem CID: 140751537
• Molecular Formula: C18H13N3O4S3
• Molecular Weight: 431.52 g/mol
• Exact Mass: 431.01
• IUPAC Name: N-[3-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1cccc(-c2cncc3cc(C=C4SC(=S)NC4=O)oc23)c1
• InChI: InChI=1S/C18H13N3O4S3/c1-28(23,24)21-12-4-2-3-10(5-12)14-9-19-8-11-6-13(25-16(11)14)7-15-17(22)20-18(26)27-15/h2-9,21H,1H3,(H,20,22,26)
• InChIKey: GARHBYVZKYQANY-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 101.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.52
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[3-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide (CID 140751537) is N-[3-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[3-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[3-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2cncc3cc(C=C4SC(=S)NC4=O)oc23)c1.

What is the InChIKey of N-[3-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide?

The InChIKey is GARHBYVZKYQANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O4S3/c1-28(23,24)21-12-4-2-3-10(5-12)14-9-19-8-11-6-13(25-16(11)14)7-15-17(22)20-18(26)27-15/h2-9,21H,1H3,(H,20,22,26).

What are the key properties of N-[3-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide?

N-[3-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide has a molecular weight of 431.52 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 140751537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).