2-hydroxy-5-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

C17H10N2O7S2 — CID 27431938

IUPAC2-hydroxy-5-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
SMILESO=C(O)c1cc(N2C(=O)/C(=C/c3cc([N+](=O)[O-])ccc3O)SC2=S)ccc1O
InChIInChI=1S/C17H10N2O7S2/c20-12-3-2-10(19(25)26)5-8(12)6-14-15(22)18(17(27)28-14)9-1-4-13(21)11(7-9)16(23)24/h1-7,20-21H,(H,23,24)/b14-6-
InChIKeyMRTYGJJYDCUKNO-NSIKDUERSA-N
MW418.41 g/mol
LogP3.11
Rot. Bonds4

About 2-hydroxy-5-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

2-hydroxy-5-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 27431938) has the molecular formula C17H10N2O7S2 and a molecular weight of 418.41 g/mol. Its IUPAC name is 2-hydroxy-5-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
PubChem CID27431938
Molecular FormulaC17H10N2O7S2
Molecular Weight418.41 g/mol
Exact Mass417.99
IUPAC Name2-hydroxy-5-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
SMILESO=C(O)c1cc(N2C(=O)/C(=C/c3cc([N+](=O)[O-])ccc3O)SC2=S)ccc1O
InChIInChI=1S/C17H10N2O7S2/c20-12-3-2-10(19(25)26)5-8(12)6-14-15(22)18(17(27)28-14)9-1-4-13(21)11(7-9)16(23)24/h1-7,20-21H,(H,23,24)/b14-6-
InChIKeyMRTYGJJYDCUKNO-NSIKDUERSA-N
XLogP3.11
TPSA141.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[(2-hydroxy-5-nitrophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6517555
(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713749
3-amino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4757751
(5Z)-3-amino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6202465
2-hydroxy-5-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 27431941
2-hydroxy-4-[(5Z)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 27431792
2-hydroxy-N-[5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 3845931
(5E)-3-(4-chlorophenyl)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126194381
(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137120188
(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6513785
3-(3-chloro-4-fluorophenyl)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4048294
2-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
CID 6517913

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (CID 27431938) is 2-hydroxy-5-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is O=C(O)c1cc(N2C(=O)/C(=C/c3cc([N+](=O)[O-])ccc3O)SC2=S)ccc1O.
What is the InChIKey of 2-hydroxy-5-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The InChIKey is MRTYGJJYDCUKNO-NSIKDUERSA-N. The full InChI is InChI=1S/C17H10N2O7S2/c20-12-3-2-10(19(25)26)5-8(12)6-14-15(22)18(17(27)28-14)9-1-4-13(21)11(7-9)16(23)24/h1-7,20-21H,(H,23,24)/b14-6-.
What are the key properties of 2-hydroxy-5-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
2-hydroxy-5-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 418.41 g/mol, XLogP of 3.11, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 27431938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).