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

C17H12N2O4S2 — CID 2190283

IUPAC(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)/C(=C\c3ccc(O)c([N+](=O)[O-])c3)SC2=S)cc1
InChIInChI=1S/C17H12N2O4S2/c1-10-2-5-12(6-3-10)18-16(21)15(25-17(18)24)9-11-4-7-14(20)13(8-11)19(22)23/h2-9,20H,1H3/b15-9+
InChIKeyFIEJWEBPCARMKN-OQLLNIDSSA-N
MW372.43 g/mol
LogP4.01
Rot. Bonds3

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

(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2190283) has the molecular formula C17H12N2O4S2 and a molecular weight of 372.43 g/mol. Its IUPAC name is (5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2190283
Molecular FormulaC17H12N2O4S2
Molecular Weight372.43 g/mol
Exact Mass372.02
IUPAC Name(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)/C(=C\c3ccc(O)c([N+](=O)[O-])c3)SC2=S)cc1
InChIInChI=1S/C17H12N2O4S2/c1-10-2-5-12(6-3-10)18-16(21)15(25-17(18)24)9-11-4-7-14(20)13(8-11)19(22)23/h2-9,20H,1H3/b15-9+
InChIKeyFIEJWEBPCARMKN-OQLLNIDSSA-N
XLogP4.01
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.01
H-Bond Donors ≤ 51
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

(5Z)-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 35864042
(5E)-3-(4-methylphenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6007340
5-[(4-methyl-3-nitrophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2914061
(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 2262966
3-(4-methylphenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377002
2-nitro-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate
CID 6995932
(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2291610
(5Z)-3-(3-chloro-4-methylphenyl)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6525548
N-[5-[(4-hydroxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 2788619
2-[5-[(4-hydroxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2854268
4-[[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 4763232
(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6514806

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2190283) is (5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(N2C(=O)/C(=C\c3ccc(O)c([N+](=O)[O-])c3)SC2=S)cc1.
What is the InChIKey of (5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is FIEJWEBPCARMKN-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H12N2O4S2/c1-10-2-5-12(6-3-10)18-16(21)15(25-17(18)24)9-11-4-7-14(20)13(8-11)19(22)23/h2-9,20H,1H3/b15-9+.
What are the key properties of (5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 372.43 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2190283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).