(5Z)-2-(4-ethylphenyl)imino-3-methyl-5-[[2-[4-(2H-tetrazol-5-yl)anilino]-4-pyridinyl]methylidene]-1,3-thiazolidin-4-one

C25H22N8OS — CID 134135115

IUPAC(5Z)-2-(4-ethylphenyl)imino-3-methyl-5-[[2-[4-(2H-tetrazol-5-yl)anilino]-4-pyridinyl]methylidene]-1,3-thiazolidin-4-one
SMILESCCc1ccc(/N=C2/S/C(=C\c3ccnc(Nc4ccc(-c5nn[nH]n5)cc4)c3)C(=O)N2C)cc1
InChIInChI=1S/C25H22N8OS/c1-3-16-4-8-20(9-5-16)28-25-33(2)24(34)21(35-25)14-17-12-13-26-22(15-17)27-19-10-6-18(7-11-19)23-29-31-32-30-23/h4-15H,3H2,1-2H3,(H,26,27)(H,29,30,31,32)/b21-14-,28-25+
InChIKeyWWPZBBQLQAEXGE-KAOCIJRYSA-N
MW482.57 g/mol
LogP4.80
Rot. Bonds6

About (5Z)-2-(4-ethylphenyl)imino-3-methyl-5-[[2-[4-(2H-tetrazol-5-yl)anilino]-4-pyridinyl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-ethylphenyl)imino-3-methyl-5-[[2-[4-(2H-tetrazol-5-yl)anilino]-4-pyridinyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 134135115) has the molecular formula C25H22N8OS and a molecular weight of 482.57 g/mol. Its IUPAC name is (5Z)-2-(4-ethylphenyl)imino-3-methyl-5-[[2-[4-(2H-tetrazol-5-yl)anilino]-4-pyridinyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-ethylphenyl)imino-3-methyl-5-[[2-[4-(2H-tetrazol-5-yl)anilino]-4-pyridinyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID134135115
Molecular FormulaC25H22N8OS
Molecular Weight482.57 g/mol
Exact Mass482.16
IUPAC Name(5Z)-2-(4-ethylphenyl)imino-3-methyl-5-[[2-[4-(2H-tetrazol-5-yl)anilino]-4-pyridinyl]methylidene]-1,3-thiazolidin-4-one
SMILESCCc1ccc(/N=C2/S/C(=C\c3ccnc(Nc4ccc(-c5nn[nH]n5)cc4)c3)C(=O)N2C)cc1
InChIInChI=1S/C25H22N8OS/c1-3-16-4-8-20(9-5-16)28-25-33(2)24(34)21(35-25)14-17-12-13-26-22(15-17)27-19-10-6-18(7-11-19)23-29-31-32-30-23/h4-15H,3H2,1-2H3,(H,26,27)(H,29,30,31,32)/b21-14-,28-25+
InChIKeyWWPZBBQLQAEXGE-KAOCIJRYSA-N
XLogP4.80
TPSA112.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5Z)-2-(4-ethylphenyl)imino-3-methyl-5-[[2-[4-(2H-tetrazol-5-yl)anilino]-4-pyridinyl]methylidene]-1,3-thiazolidin-4-one with MolForge

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Related Compounds

1-[3-[4-[(5-Amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]pyrrolidin-1-yl]ethanone
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2-[4-(2-Ethyl-phenyl)-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-methyl-acetamide
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2-(4-Phenyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-p-tolyl-propionamide
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Vuaa1
CID 1319135
2-((4-amino-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)-N-(3,4-dimethylphenyl)acetamide
CID 662510
2-{[4-benzyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)acetamide
CID 2816022
2-(5-Pyridin-3-yl-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-p-tolyl-acetamide
CID 3142762
1-[({4-(4-methylphenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)acetyl]-4-phenylpiperazine
CID 3241829
N-cyclohexyl-2-({4-(4-methylphenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)acetamide
CID 3245331
2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 5308367
N-(4-Ethylphenyl)-2-{[4-(4-fluorophenyl)-5-[(1-methyl-1H-pyrrol-2-YL)methyl]-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 5309409
3-amino-N-[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]propanamide
CID 134140976

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-ethylphenyl)imino-3-methyl-5-[[2-[4-(2H-tetrazol-5-yl)anilino]-4-pyridinyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(4-ethylphenyl)imino-3-methyl-5-[[2-[4-(2H-tetrazol-5-yl)anilino]-4-pyridinyl]methylidene]-1,3-thiazolidin-4-one (CID 134135115) is (5Z)-2-(4-ethylphenyl)imino-3-methyl-5-[[2-[4-(2H-tetrazol-5-yl)anilino]-4-pyridinyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(4-ethylphenyl)imino-3-methyl-5-[[2-[4-(2H-tetrazol-5-yl)anilino]-4-pyridinyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(4-ethylphenyl)imino-3-methyl-5-[[2-[4-(2H-tetrazol-5-yl)anilino]-4-pyridinyl]methylidene]-1,3-thiazolidin-4-one is CCc1ccc(/N=C2/S/C(=C\c3ccnc(Nc4ccc(-c5nn[nH]n5)cc4)c3)C(=O)N2C)cc1.
What is the InChIKey of (5Z)-2-(4-ethylphenyl)imino-3-methyl-5-[[2-[4-(2H-tetrazol-5-yl)anilino]-4-pyridinyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is WWPZBBQLQAEXGE-KAOCIJRYSA-N. The full InChI is InChI=1S/C25H22N8OS/c1-3-16-4-8-20(9-5-16)28-25-33(2)24(34)21(35-25)14-17-12-13-26-22(15-17)27-19-10-6-18(7-11-19)23-29-31-32-30-23/h4-15H,3H2,1-2H3,(H,26,27)(H,29,30,31,32)/b21-14-,28-25+.
What are the key properties of (5Z)-2-(4-ethylphenyl)imino-3-methyl-5-[[2-[4-(2H-tetrazol-5-yl)anilino]-4-pyridinyl]methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(4-ethylphenyl)imino-3-methyl-5-[[2-[4-(2H-tetrazol-5-yl)anilino]-4-pyridinyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 482.57 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-ethylphenyl)imino-3-methyl-5-[[2-[4-(2H-tetrazol-5-yl)anilino]-4-pyridinyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 134135115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).