4-methyl-N-(4-oxo-3-phenyl-1,3-thiazetidin-2-ylidene)benzenesulfonamide

C15H12N2O3S2 — CID 5257741

IUPAC4-methyl-N-(4-oxo-3-phenyl-1,3-thiazetidin-2-ylidene)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=C2SC(=O)N2c2ccccc2)cc1
InChIInChI=1S/C15H12N2O3S2/c1-11-7-9-13(10-8-11)22(19,20)16-14-17(15(18)21-14)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyOUDSWNKLQAVSJR-UHFFFAOYSA-N
MW332.41 g/mol
LogP3.41
Rot. Bonds3

About 4-methyl-N-(4-oxo-3-phenyl-1,3-thiazetidin-2-ylidene)benzenesulfonamide

4-methyl-N-(4-oxo-3-phenyl-1,3-thiazetidin-2-ylidene)benzenesulfonamide (PubChem CID 5257741) has the molecular formula C15H12N2O3S2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 4-methyl-N-(4-oxo-3-phenyl-1,3-thiazetidin-2-ylidene)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(4-oxo-3-phenyl-1,3-thiazetidin-2-ylidene)benzenesulfonamide
PubChem CID5257741
Molecular FormulaC15H12N2O3S2
Molecular Weight332.41 g/mol
Exact Mass332.03
IUPAC Name4-methyl-N-(4-oxo-3-phenyl-1,3-thiazetidin-2-ylidene)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=C2SC(=O)N2c2ccccc2)cc1
InChIInChI=1S/C15H12N2O3S2/c1-11-7-9-13(10-8-11)22(19,20)16-14-17(15(18)21-14)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyOUDSWNKLQAVSJR-UHFFFAOYSA-N
XLogP3.41
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-[5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 3350855
4-methyl-N-(5-methyl-4-oxo-2-phenylpyrazol-3-ylidene)benzenesulfonamide
CID 70423870
(NZ)-N-(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)-4-methylbenzenesulfonamide
CID 12686867
(NZ)-N-[(5E)-5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
CID 18398150
4-chloro-N-[5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 3410074
4-bromo-N-(5,5-dimethyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide
CID 4009019
(NE)-N-(5,5-dimethyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-4-fluorobenzenesulfonamide
CID 6035654
2-[(5S)-2-(benzenesulfonylimino)-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 41168164
4-bromo-N-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide
CID 5175041
(NE)-4-methyl-N-[1-(4-methylphenyl)-6-oxo-4,5-diphenyl-5H-pyrimidin-2-ylidene]benzenesulfonamide
CID 10505796
N-(5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene)-4-methylbenzenesulfonamide
CID 135408126
(NE)-N-[3-(4-ethoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
CID 6253069

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-oxo-3-phenyl-1,3-thiazetidin-2-ylidene)benzenesulfonamide?
The IUPAC name of 4-methyl-N-(4-oxo-3-phenyl-1,3-thiazetidin-2-ylidene)benzenesulfonamide (CID 5257741) is 4-methyl-N-(4-oxo-3-phenyl-1,3-thiazetidin-2-ylidene)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(4-oxo-3-phenyl-1,3-thiazetidin-2-ylidene)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(4-oxo-3-phenyl-1,3-thiazetidin-2-ylidene)benzenesulfonamide is Cc1ccc(S(=O)(=O)N=C2SC(=O)N2c2ccccc2)cc1.
What is the InChIKey of 4-methyl-N-(4-oxo-3-phenyl-1,3-thiazetidin-2-ylidene)benzenesulfonamide?
The InChIKey is OUDSWNKLQAVSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S2/c1-11-7-9-13(10-8-11)22(19,20)16-14-17(15(18)21-14)12-5-3-2-4-6-12/h2-10H,1H3.
What are the key properties of 4-methyl-N-(4-oxo-3-phenyl-1,3-thiazetidin-2-ylidene)benzenesulfonamide?
4-methyl-N-(4-oxo-3-phenyl-1,3-thiazetidin-2-ylidene)benzenesulfonamide has a molecular weight of 332.41 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-oxo-3-phenyl-1,3-thiazetidin-2-ylidene)benzenesulfonamide is sourced from PubChem (CID 5257741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).