(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one

C17H12ClN3O4S — CID 135437363

IUPAC(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(O)c([N+](=O)[O-])c3)S2)cc1Cl
InChIInChI=1S/C17H12ClN3O4S/c1-9-2-4-11(8-12(9)18)19-17-20-16(23)15(26-17)7-10-3-5-14(22)13(6-10)21(24)25/h2-8,22H,1H3,(H,19,20,23)/b15-7-
InChIKeyCTSGMXFJPLDAQL-CHHVJCJISA-N
MW389.82 g/mol
LogP4.15
Rot. Bonds3

About (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135437363) has the molecular formula C17H12ClN3O4S and a molecular weight of 389.82 g/mol. Its IUPAC name is (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID135437363
Molecular FormulaC17H12ClN3O4S
Molecular Weight389.82 g/mol
Exact Mass389.02
IUPAC Name(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(O)c([N+](=O)[O-])c3)S2)cc1Cl
InChIInChI=1S/C17H12ClN3O4S/c1-9-2-4-11(8-12(9)18)19-17-20-16(23)15(26-17)7-10-3-5-14(22)13(6-10)21(24)25/h2-8,22H,1H3,(H,19,20,23)/b15-7-
InChIKeyCTSGMXFJPLDAQL-CHHVJCJISA-N
XLogP4.15
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.82
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (CID 135437363) is (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(O)c([N+](=O)[O-])c3)S2)cc1Cl.
What is the InChIKey of (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is CTSGMXFJPLDAQL-CHHVJCJISA-N. The full InChI is InChI=1S/C17H12ClN3O4S/c1-9-2-4-11(8-12(9)18)19-17-20-16(23)15(26-17)7-10-3-5-14(22)13(6-10)21(24)25/h2-8,22H,1H3,(H,19,20,23)/b15-7-.
What are the key properties of (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 389.82 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135437363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).