(E)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide

C24H26N4O3S — CID 55537906

IUPAC(E)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
SMILESCc1cc(C)cc(-n2nc(C)cc2NC(=O)/C=C/c2ccc(N3CCCS3(=O)=O)cc2)c1
InChIInChI=1S/C24H26N4O3S/c1-17-13-18(2)15-22(14-17)28-23(16-19(3)26-28)25-24(29)10-7-20-5-8-21(9-6-20)27-11-4-12-32(27,30)31/h5-10,13-16H,4,11-12H2,1-3H3,(H,25,29)/b10-7+
InChIKeyZOWLPVYKADOEGB-JXMROGBWSA-N
MW450.56 g/mol
LogP3.99
Rot. Bonds5

About (E)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide

(E)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide (PubChem CID 55537906) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is (E)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
PubChem CID55537906
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name(E)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
SMILESCc1cc(C)cc(-n2nc(C)cc2NC(=O)/C=C/c2ccc(N3CCCS3(=O)=O)cc2)c1
InChIInChI=1S/C24H26N4O3S/c1-17-13-18(2)15-22(14-17)28-23(16-19(3)26-28)25-24(29)10-7-20-5-8-21(9-6-20)27-11-4-12-32(27,30)31/h5-10,13-16H,4,11-12H2,1-3H3,(H,25,29)/b10-7+
InChIKeyZOWLPVYKADOEGB-JXMROGBWSA-N
XLogP3.99
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]prop-2-enamide
CID 55537571
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-fluoro-4-methylphenyl)prop-2-enamide
CID 31291319
(E)-N-(3,4-dimethylphenyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
CID 31244089
(E)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 55519678
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 55538983
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(4-ethylphenyl)prop-2-enamide
CID 31252618
(E)-3-(4-fluorophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide
CID 55519162
(E)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-phenylprop-2-enamide
CID 55519781
(E)-3-(4-acetamidophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide
CID 55520007
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]benzamide
CID 55503618
3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid
CID 57367642
3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-methylbenzamide
CID 55510509

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide (CID 55537906) is (E)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide is Cc1cc(C)cc(-n2nc(C)cc2NC(=O)/C=C/c2ccc(N3CCCS3(=O)=O)cc2)c1.
What is the InChIKey of (E)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide?
The InChIKey is ZOWLPVYKADOEGB-JXMROGBWSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-17-13-18(2)15-22(14-17)28-23(16-19(3)26-28)25-24(29)10-7-20-5-8-21(9-6-20)27-11-4-12-32(27,30)31/h5-10,13-16H,4,11-12H2,1-3H3,(H,25,29)/b10-7+.
What are the key properties of (E)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide?
(E)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide has a molecular weight of 450.56 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 55537906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).