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

C17H12ClN3O4S — CID 137020092

IUPAC(5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1cccc(/C=C2/S/C(=N/c3ccc([N+](=O)[O-])cc3Cl)NC2=O)c1
InChIInChI=1S/C17H12ClN3O4S/c1-25-12-4-2-3-10(7-12)8-15-16(22)20-17(26-15)19-14-6-5-11(21(23)24)9-13(14)18/h2-9H,1H3,(H,19,20,22)/b15-8+
InChIKeyVPHBMTBYNSQDFO-OVCLIPMQSA-N
MW389.82 g/mol
LogP4.15
Rot. Bonds4

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

(5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137020092) has the molecular formula C17H12ClN3O4S and a molecular weight of 389.82 g/mol. Its IUPAC name is (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID137020092
Molecular FormulaC17H12ClN3O4S
Molecular Weight389.82 g/mol
Exact Mass389.02
IUPAC Name(5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1cccc(/C=C2/S/C(=N/c3ccc([N+](=O)[O-])cc3Cl)NC2=O)c1
InChIInChI=1S/C17H12ClN3O4S/c1-25-12-4-2-3-10(7-12)8-15-16(22)20-17(26-15)19-14-6-5-11(21(23)24)9-13(14)18/h2-9H,1H3,(H,19,20,22)/b15-8+
InChIKeyVPHBMTBYNSQDFO-OVCLIPMQSA-N
XLogP4.15
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.82
LogP ≤ 54.15
H-Bond Donors ≤ 51
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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Related Compounds

2-[3-[(E)-[2-(2-chloro-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137062988
(5E)-2-(4-chloro-2-nitrophenyl)imino-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063445
(5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063802
(5E)-2-(2,5-dichlorophenyl)imino-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137062843
(5Z)-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135676545
[3-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate
CID 137063447
(5Z)-2-(2,3-dichlorophenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135426164
(5E)-2-(2,5-dichlorophenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063329
(5E)-2-(2-hydroxyphenyl)imino-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135478932
(5E)-5-[(3-methoxyphenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one
CID 136845043
2-[3-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-nitrobenzonitrile
CID 137069529
(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137063764

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 137020092) is (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one is COc1cccc(/C=C2/S/C(=N/c3ccc([N+](=O)[O-])cc3Cl)NC2=O)c1.
What is the InChIKey of (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is VPHBMTBYNSQDFO-OVCLIPMQSA-N. The full InChI is InChI=1S/C17H12ClN3O4S/c1-25-12-4-2-3-10(7-12)8-15-16(22)20-17(26-15)19-14-6-5-11(21(23)24)9-13(14)18/h2-9H,1H3,(H,19,20,22)/b15-8+.
What are the key properties of (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 389.82 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137020092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).