(5E)-5-[(4-methylsulfanylphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C17H12N2O3S3 — CID 50870234

IUPAC(5E)-5-[(4-methylsulfanylphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCSc1ccc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIInChI=1S/C17H12N2O3S3/c1-24-14-8-2-11(3-9-14)10-15-16(20)18(17(23)25-15)12-4-6-13(7-5-12)19(21)22/h2-10H,1H3/b15-10+
InChIKeySDOBMFNOUJUILU-XNTDXEJSSA-N
MW388.50 g/mol
LogP4.72
Rot. Bonds4

About (5E)-5-[(4-methylsulfanylphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(4-methylsulfanylphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50870234) has the molecular formula C17H12N2O3S3 and a molecular weight of 388.50 g/mol. Its IUPAC name is (5E)-5-[(4-methylsulfanylphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-methylsulfanylphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID50870234
Molecular FormulaC17H12N2O3S3
Molecular Weight388.50 g/mol
Exact Mass388.00
IUPAC Name(5E)-5-[(4-methylsulfanylphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCSc1ccc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIInChI=1S/C17H12N2O3S3/c1-24-14-8-2-11(3-9-14)10-15-16(20)18(17(23)25-15)12-4-6-13(7-5-12)19(21)22/h2-10H,1H3/b15-10+
InChIKeySDOBMFNOUJUILU-XNTDXEJSSA-N
XLogP4.72
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(5E)-3-(4-fluorophenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1360732
5-[(4-chlorophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4239558
(5Z)-3-(4-hydroxyphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1378569
(5E)-5-[(4-hydroxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18773886
(5Z)-3-(4-bromophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2191289
(5E)-3-(4-nitrophenyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124560897
(5E)-3-(3-fluorophenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6092372
2-[4-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid
CID 18839190
(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346566
5-[[4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2917287
(5E)-3-(2,4-dimethylphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5499465
3-(4-methylphenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377002

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-methylsulfanylphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(4-methylsulfanylphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50870234) is (5E)-5-[(4-methylsulfanylphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-methylsulfanylphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-methylsulfanylphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CSc1ccc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1.
What is the InChIKey of (5E)-5-[(4-methylsulfanylphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SDOBMFNOUJUILU-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H12N2O3S3/c1-24-14-8-2-11(3-9-14)10-15-16(20)18(17(23)25-15)12-4-6-13(7-5-12)19(21)22/h2-10H,1H3/b15-10+.
What are the key properties of (5E)-5-[(4-methylsulfanylphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(4-methylsulfanylphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 388.50 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-methylsulfanylphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50870234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).