2-nitro-6-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate

C16H9N2O4S2- — CID 2244225

IUPAC2-nitro-6-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate
SMILESO=C1/C(=C/c2cccc([N+](=O)[O-])c2[O-])SC(=S)N1c1ccccc1
InChIInChI=1S/C16H10N2O4S2/c19-14-10(5-4-8-12(14)18(21)22)9-13-15(20)17(16(23)24-13)11-6-2-1-3-7-11/h1-9,19H/p-1/b13-9-
InChIKeyYIDLGHGPBRDDHS-LCYFTJDESA-M
MW357.39 g/mol
LogP3.07
Rot. Bonds3

About 2-nitro-6-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate

2-nitro-6-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate (PubChem CID 2244225) has the molecular formula C16H9N2O4S2- and a molecular weight of 357.39 g/mol. Its IUPAC name is 2-nitro-6-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate.

Molecular Properties

Compound Name2-nitro-6-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate
PubChem CID2244225
Molecular FormulaC16H9N2O4S2-
Molecular Weight357.39 g/mol
Exact Mass357.00
IUPAC Name2-nitro-6-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate
SMILESO=C1/C(=C/c2cccc([N+](=O)[O-])c2[O-])SC(=S)N1c1ccccc1
InChIInChI=1S/C16H10N2O4S2/c19-14-10(5-4-8-12(14)18(21)22)9-13-15(20)17(16(23)24-13)11-6-2-1-3-7-11/h1-9,19H/p-1/b13-9-
InChIKeyYIDLGHGPBRDDHS-LCYFTJDESA-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'}

Analyze 2-nitro-6-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-methylphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352673
2-nitro-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate
CID 6995932
(5E)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2243824
5-[(4-methyl-3-nitrophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2914061
3-(4-acetylphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515169
(5Z)-5-[(2-hydroxyphenyl)methylidene]-3-(2-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713682
(5E)-5-[(5-nitrothiophen-2-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2175931
N-[4-[(5E)-5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 2143033
3-[4-(diethylamino)phenyl]-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2882943
3-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1364174
(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6517555
5-[(2,3-difluorophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 72689043

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate?
The IUPAC name of 2-nitro-6-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate (CID 2244225) is 2-nitro-6-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate.
What is the SMILES notation for 2-nitro-6-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate?
The canonical SMILES for 2-nitro-6-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate is O=C1/C(=C/c2cccc([N+](=O)[O-])c2[O-])SC(=S)N1c1ccccc1.
What is the InChIKey of 2-nitro-6-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate?
The InChIKey is YIDLGHGPBRDDHS-LCYFTJDESA-M. The full InChI is InChI=1S/C16H10N2O4S2/c19-14-10(5-4-8-12(14)18(21)22)9-13-15(20)17(16(23)24-13)11-6-2-1-3-7-11/h1-9,19H/p-1/b13-9-.
What are the key properties of 2-nitro-6-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate?
2-nitro-6-[(Z)-(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-6-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate is sourced from PubChem (CID 2244225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).