(5Z)-5-benzylidene-3-(2-methyl-4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C17H12N2O3S2 — CID 122713780

IUPAC(5Z)-5-benzylidene-3-(2-methyl-4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cc([N+](=O)[O-])ccc1N1C(=O)/C(=C/c2ccccc2)SC1=S
InChIInChI=1S/C17H12N2O3S2/c1-11-9-13(19(21)22)7-8-14(11)18-16(20)15(24-17(18)23)10-12-5-3-2-4-6-12/h2-10H,1H3/b15-10-
InChIKeyNJOUUTSMYPOVHT-GDNBJRDFSA-N
MW356.43 g/mol
LogP4.31
Rot. Bonds3

About (5Z)-5-benzylidene-3-(2-methyl-4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-benzylidene-3-(2-methyl-4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 122713780) has the molecular formula C17H12N2O3S2 and a molecular weight of 356.43 g/mol. Its IUPAC name is (5Z)-5-benzylidene-3-(2-methyl-4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-benzylidene-3-(2-methyl-4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID122713780
Molecular FormulaC17H12N2O3S2
Molecular Weight356.43 g/mol
Exact Mass356.03
IUPAC Name(5Z)-5-benzylidene-3-(2-methyl-4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cc([N+](=O)[O-])ccc1N1C(=O)/C(=C/c2ccccc2)SC1=S
InChIInChI=1S/C17H12N2O3S2/c1-11-9-13(19(21)22)7-8-14(11)18-16(20)15(24-17(18)23)10-12-5-3-2-4-6-12/h2-10H,1H3/b15-10-
InChIKeyNJOUUTSMYPOVHT-GDNBJRDFSA-N
XLogP4.31
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(3-hydroxyphenyl)methylidene]-3-(2-methyl-4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713784
(5E)-3-(2,4-dimethylphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5499465
(5Z)-3-(2-chlorophenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2320913
(5Z)-3-(2,4-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126341907
3-(2,4-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5159225
3-(4-methylphenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377002
(5Z)-3-(2,4-dichlorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2296840
(5Z)-3-(2,4-dimethoxyphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528435
5-[(4-methyl-3-nitrophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2914061
5-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2920391
5-benzylidene-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514260
(5E)-3-(3-fluorophenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6092372

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-benzylidene-3-(2-methyl-4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-benzylidene-3-(2-methyl-4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 122713780) is (5Z)-5-benzylidene-3-(2-methyl-4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-benzylidene-3-(2-methyl-4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-benzylidene-3-(2-methyl-4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc([N+](=O)[O-])ccc1N1C(=O)/C(=C/c2ccccc2)SC1=S.
What is the InChIKey of (5Z)-5-benzylidene-3-(2-methyl-4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NJOUUTSMYPOVHT-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H12N2O3S2/c1-11-9-13(19(21)22)7-8-14(11)18-16(20)15(24-17(18)23)10-12-5-3-2-4-6-12/h2-10H,1H3/b15-10-.
What are the key properties of (5Z)-5-benzylidene-3-(2-methyl-4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-benzylidene-3-(2-methyl-4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 356.43 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-benzylidene-3-(2-methyl-4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 122713780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).