4-[(5E)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C18H12N4O3S4 — CID 6364949

IUPAC4-[(5E)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C1/C(=C\c2ccccn2)SC(=S)N1c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C18H12N4O3S4/c23-16-15(11-12-3-1-2-8-19-12)28-18(26)22(16)13-4-6-14(7-5-13)29(24,25)21-17-20-9-10-27-17/h1-11H,(H,20,21)/b15-11+
InChIKeyMDEPIOBYOCMBPW-RVDMUPIBSA-N
MW460.59 g/mol
LogP3.74
Rot. Bonds5

About 4-[(5E)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[(5E)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 6364949) has the molecular formula C18H12N4O3S4 and a molecular weight of 460.59 g/mol. Its IUPAC name is 4-[(5E)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(5E)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID6364949
Molecular FormulaC18H12N4O3S4
Molecular Weight460.59 g/mol
Exact Mass459.98
IUPAC Name4-[(5E)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C1/C(=C\c2ccccn2)SC(=S)N1c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C18H12N4O3S4/c23-16-15(11-12-3-1-2-8-19-12)28-18(26)22(16)13-4-6-14(7-5-13)29(24,25)21-17-20-9-10-27-17/h1-11H,(H,20,21)/b15-11+
InChIKeyMDEPIOBYOCMBPW-RVDMUPIBSA-N
XLogP3.74
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5E)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(5E)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 6364949) is 4-[(5E)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(5E)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(5E)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=C1/C(=C\c2ccccn2)SC(=S)N1c1ccc(S(=O)(=O)Nc2nccs2)cc1.
What is the InChIKey of 4-[(5E)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is MDEPIOBYOCMBPW-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H12N4O3S4/c23-16-15(11-12-3-1-2-8-19-12)28-18(26)22(16)13-4-6-14(7-5-13)29(24,25)21-17-20-9-10-27-17/h1-11H,(H,20,21)/b15-11+.
What are the key properties of 4-[(5E)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[(5E)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 460.59 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5E)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 6364949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).