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

C17H13N3O5S — CID 135641348

IUPAC(5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1ccccc1/N=C1/NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2O)S1
InChIInChI=1S/C17H13N3O5S/c1-25-13-8-3-2-6-11(13)18-17-19-16(22)14(26-17)9-10-5-4-7-12(15(10)21)20(23)24/h2-9,21H,1H3,(H,18,19,22)/b14-9+
InChIKeyCYPAJKDYISGABK-NTEUORMPSA-N
MW371.37 g/mol
LogP3.20
Rot. Bonds4

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

(5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135641348) has the molecular formula C17H13N3O5S and a molecular weight of 371.37 g/mol. Its IUPAC name is (5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one
PubChem CID135641348
Molecular FormulaC17H13N3O5S
Molecular Weight371.37 g/mol
Exact Mass371.06
IUPAC Name(5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1ccccc1/N=C1/NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2O)S1
InChIInChI=1S/C17H13N3O5S/c1-25-13-8-3-2-6-11(13)18-17-19-16(22)14(26-17)9-10-5-4-7-12(15(10)21)20(23)24/h2-9,21H,1H3,(H,18,19,22)/b14-9+
InChIKeyCYPAJKDYISGABK-NTEUORMPSA-N
XLogP3.20
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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'}

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Related Compounds

(5Z)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137089341
2-(2-methoxyphenyl)imino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135486739
(5Z)-2-(2-methoxyphenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 136782305
5-benzylidene-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135486652
2-(4-fluorophenyl)imino-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135474947
2-[2-[(E)-[2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 135948194
2-(2-bromophenyl)imino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135463935
(5Z)-2-(4-hydroxyphenyl)imino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135529565
(5E)-2-(2-methoxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135844528
(5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870227
2-(2-ethoxyphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135486624
(5Z)-5-[(2-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135628665

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 135641348) is (5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one is COc1ccccc1/N=C1/NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2O)S1.
What is the InChIKey of (5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is CYPAJKDYISGABK-NTEUORMPSA-N. The full InChI is InChI=1S/C17H13N3O5S/c1-25-13-8-3-2-6-11(13)18-17-19-16(22)14(26-17)9-10-5-4-7-12(15(10)21)20(23)24/h2-9,21H,1H3,(H,18,19,22)/b14-9+.
What are the key properties of (5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 371.37 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135641348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).