5-[3-(4-nitrophenyl)prop-2-enylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one

C15H14N2O3S2 — CID 2879741

IUPAC5-[3-(4-nitrophenyl)prop-2-enylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)N1C(=O)C(=CC=Cc2ccc([N+](=O)[O-])cc2)SC1=S
InChIInChI=1S/C15H14N2O3S2/c1-10(2)16-14(18)13(22-15(16)21)5-3-4-11-6-8-12(9-7-11)17(19)20/h3-10H,1-2H3
InChIKeyXSBGPFKXNCNRJA-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.76
Rot. Bonds4

About 5-[3-(4-nitrophenyl)prop-2-enylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[3-(4-nitrophenyl)prop-2-enylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2879741) has the molecular formula C15H14N2O3S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 5-[3-(4-nitrophenyl)prop-2-enylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[3-(4-nitrophenyl)prop-2-enylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2879741
Molecular FormulaC15H14N2O3S2
Molecular Weight334.42 g/mol
Exact Mass334.04
IUPAC Name5-[3-(4-nitrophenyl)prop-2-enylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)N1C(=O)C(=CC=Cc2ccc([N+](=O)[O-])cc2)SC1=S
InChIInChI=1S/C15H14N2O3S2/c1-10(2)16-14(18)13(22-15(16)21)5-3-4-11-6-8-12(9-7-11)17(19)20/h3-10H,1-2H3
InChIKeyXSBGPFKXNCNRJA-UHFFFAOYSA-N
XLogP3.76
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.76
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

4-nitro-N-[(5E)-5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6382848
4-nitro-N-[(5Z)-5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6085098
4-[(5Z)-5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 6200965
2-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 5344144
6-[5-[3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 57368014
(2S)-3-methyl-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 2248388
3-methyl-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 5340414
5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1325999
(5Z)-5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377409
2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid
CID 2866451
5-cinnamylidene-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1498452
2-[5-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate
CID 4075170

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-nitrophenyl)prop-2-enylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[3-(4-nitrophenyl)prop-2-enylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2879741) is 5-[3-(4-nitrophenyl)prop-2-enylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[3-(4-nitrophenyl)prop-2-enylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[3-(4-nitrophenyl)prop-2-enylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)N1C(=O)C(=CC=Cc2ccc([N+](=O)[O-])cc2)SC1=S.
What is the InChIKey of 5-[3-(4-nitrophenyl)prop-2-enylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XSBGPFKXNCNRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S2/c1-10(2)16-14(18)13(22-15(16)21)5-3-4-11-6-8-12(9-7-11)17(19)20/h3-10H,1-2H3.
What are the key properties of 5-[3-(4-nitrophenyl)prop-2-enylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[3-(4-nitrophenyl)prop-2-enylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 334.42 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-nitrophenyl)prop-2-enylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2879741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).