2-nitro-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate

C16H9N2O4S2- — CID 6995932

IUPAC2-nitro-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate
SMILESO=C1C(=Cc2ccc([O-])c([N+](=O)[O-])c2)SC(=S)N1c1ccccc1
InChIInChI=1S/C16H10N2O4S2/c19-13-7-6-10(8-12(13)18(21)22)9-14-15(20)17(16(23)24-14)11-4-2-1-3-5-11/h1-9,19H/p-1
InChIKeyYLKOCKIMSAOAIF-UHFFFAOYSA-M
MW357.39 g/mol
LogP3.07
Rot. Bonds3

About 2-nitro-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate

2-nitro-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate (PubChem CID 6995932) has the molecular formula C16H9N2O4S2- and a molecular weight of 357.39 g/mol. Its IUPAC name is 2-nitro-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate.

Molecular Properties

Compound Name2-nitro-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate
PubChem CID6995932
Molecular FormulaC16H9N2O4S2-
Molecular Weight357.39 g/mol
Exact Mass357.00
IUPAC Name2-nitro-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate
SMILESO=C1C(=Cc2ccc([O-])c([N+](=O)[O-])c2)SC(=S)N1c1ccccc1
InChIInChI=1S/C16H10N2O4S2/c19-13-7-6-10(8-12(13)18(21)22)9-14-15(20)17(16(23)24-14)11-4-2-1-3-5-11/h1-9,19H/p-1
InChIKeyYLKOCKIMSAOAIF-UHFFFAOYSA-M
XLogP3.07
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.07
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

5-[(4-methyl-3-nitrophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2914061
4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenolate
CID 2251702
2-nitro-6-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate
CID 2244225
(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2190283
(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18170822
(5E)-5-[(4-bromo-3-nitrophenyl)methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870277
(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126350239
(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126338954
(5Z)-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 35864042
(5E)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2243824
(5E)-5-[(5-nitrothiophen-2-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2175931
(5Z)-3-(3,4-dichlorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354388

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate?
The IUPAC name of 2-nitro-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate (CID 6995932) is 2-nitro-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate.
What is the SMILES notation for 2-nitro-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate?
The canonical SMILES for 2-nitro-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate is O=C1C(=Cc2ccc([O-])c([N+](=O)[O-])c2)SC(=S)N1c1ccccc1.
What is the InChIKey of 2-nitro-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate?
The InChIKey is YLKOCKIMSAOAIF-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H10N2O4S2/c19-13-7-6-10(8-12(13)18(21)22)9-14-15(20)17(16(23)24-14)11-4-2-1-3-5-11/h1-9,19H/p-1.
What are the key properties of 2-nitro-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate?
2-nitro-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate has a molecular weight of 357.39 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate is sourced from PubChem (CID 6995932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).