4-methyl-N-[(5Z)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide

C16H13N3O3S2 — CID 136865740

IUPAC4-methyl-N-[(5Z)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=C2NC(=O)/C(=C/c3ccncc3)S2)cc1
InChIInChI=1S/C16H13N3O3S2/c1-11-2-4-13(5-3-11)24(21,22)19-16-18-15(20)14(23-16)10-12-6-8-17-9-7-12/h2-10H,1H3,(H,18,19,20)/b14-10-
InChIKeyUTAVTBMELNVCTM-UVTDQMKNSA-N
MW359.43 g/mol
LogP2.34
Rot. Bonds3

About 4-methyl-N-[(5Z)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide

4-methyl-N-[(5Z)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide (PubChem CID 136865740) has the molecular formula C16H13N3O3S2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-methyl-N-[(5Z)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(5Z)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide
PubChem CID136865740
Molecular FormulaC16H13N3O3S2
Molecular Weight359.43 g/mol
Exact Mass359.04
IUPAC Name4-methyl-N-[(5Z)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=C2NC(=O)/C(=C/c3ccncc3)S2)cc1
InChIInChI=1S/C16H13N3O3S2/c1-11-2-4-13(5-3-11)24(21,22)19-16-18-15(20)14(23-16)10-12-6-8-17-9-7-12/h2-10H,1H3,(H,18,19,20)/b14-10-
InChIKeyUTAVTBMELNVCTM-UVTDQMKNSA-N
XLogP2.34
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Resminostat
CID 11609955
N-[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-2-thioxo-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 2029569
N-[4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-3-pyridinyl]phenyl]methanesulfonamide
CID 155512072
4-pyridyl-N-[2-(4-sulfamoylphenyl)ethyl]carboxamide
CID 2108328
(2Z,5Z)-2-[(3-methylphenyl)imino]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135547125
4-methyl-N-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-thioxo-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 6517406
(E)-3-[4-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)phenyl]-N-hydroxyprop-2-enamide
CID 90676512
2-[Methyl-(toluene-4-sulfonyl)-amino]-N-pyridin-4-ylmethyl-acetamide
CID 770945
4-(dimethylsulfamoyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 2079604
3-[[1-(4-Methylphenyl)sulfonyl-4,5-dihydroimidazol-2-yl]sulfanylmethyl]pyridine
CID 2148804
4-(diethylsulfamoyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 6530035
N-Pyridin-4-ylmethyl-4-sulfamoyl-benzamide
CID 10266279

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(5Z)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(5Z)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide (CID 136865740) is 4-methyl-N-[(5Z)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(5Z)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(5Z)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide is Cc1ccc(S(=O)(=O)N=C2NC(=O)/C(=C/c3ccncc3)S2)cc1.
What is the InChIKey of 4-methyl-N-[(5Z)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The InChIKey is UTAVTBMELNVCTM-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H13N3O3S2/c1-11-2-4-13(5-3-11)24(21,22)19-16-18-15(20)14(23-16)10-12-6-8-17-9-7-12/h2-10H,1H3,(H,18,19,20)/b14-10-.
What are the key properties of 4-methyl-N-[(5Z)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
4-methyl-N-[(5Z)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide has a molecular weight of 359.43 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(5Z)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 136865740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).