5-cinnamylidene-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C18H12N2O3S2 — CID 1498452

IUPAC5-cinnamylidene-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=CC=Cc2ccccc2)SC(=S)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H12N2O3S2/c21-17-16(11-4-8-13-6-2-1-3-7-13)25-18(24)19(17)14-9-5-10-15(12-14)20(22)23/h1-12H
InChIKeyTWGKSSPGJRRZSN-UHFFFAOYSA-N
MW368.44 g/mol
LogP4.56
Rot. Bonds4

About 5-cinnamylidene-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-cinnamylidene-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1498452) has the molecular formula C18H12N2O3S2 and a molecular weight of 368.44 g/mol. Its IUPAC name is 5-cinnamylidene-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-cinnamylidene-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1498452
Molecular FormulaC18H12N2O3S2
Molecular Weight368.44 g/mol
Exact Mass368.03
IUPAC Name5-cinnamylidene-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=CC=Cc2ccccc2)SC(=S)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H12N2O3S2/c21-17-16(11-4-8-13-6-2-1-3-7-13)25-18(24)19(17)14-9-5-10-15(12-14)20(22)23/h1-12H
InChIKeyTWGKSSPGJRRZSN-UHFFFAOYSA-N
XLogP4.56
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 54.56
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

5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1325999
(5E)-3-(3-hydroxyphenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2046336
4-[(5Z)-5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 6200965
(5E)-5-[(E)-3-(3-bromophenyl)prop-2-enylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870484
(5Z)-3-(3-nitrophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126357816
(5E)-3-(4-fluorophenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1202270
(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126353524
5-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzene-1,3-dicarboxylic acid
CID 4760584
(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6513785
4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 2046278
(5E)-5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5350615
2-hydroxy-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 6531959

Frequently Asked Questions

What is the IUPAC name of 5-cinnamylidene-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-cinnamylidene-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1498452) is 5-cinnamylidene-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-cinnamylidene-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-cinnamylidene-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=CC=Cc2ccccc2)SC(=S)N1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-cinnamylidene-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is TWGKSSPGJRRZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O3S2/c21-17-16(11-4-8-13-6-2-1-3-7-13)25-18(24)19(17)14-9-5-10-15(12-14)20(22)23/h1-12H.
What are the key properties of 5-cinnamylidene-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-cinnamylidene-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 368.44 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cinnamylidene-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1498452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).