(5E)-5-benzylidene-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one

C16H10ClN3O3S — CID 137063937

IUPAC(5E)-5-benzylidene-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2ccc(Cl)cc2[N+](=O)[O-])S/C1=C/c1ccccc1
InChIInChI=1S/C16H10ClN3O3S/c17-11-6-7-12(13(9-11)20(22)23)18-16-19-15(21)14(24-16)8-10-4-2-1-3-5-10/h1-9H,(H,18,19,21)/b14-8+
InChIKeyPTUWJVHHEYIOBH-RIYZIHGNSA-N
MW359.79 g/mol
LogP4.14
Rot. Bonds3

About (5E)-5-benzylidene-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one

(5E)-5-benzylidene-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137063937) has the molecular formula C16H10ClN3O3S and a molecular weight of 359.79 g/mol. Its IUPAC name is (5E)-5-benzylidene-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-benzylidene-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one
PubChem CID137063937
Molecular FormulaC16H10ClN3O3S
Molecular Weight359.79 g/mol
Exact Mass359.01
IUPAC Name(5E)-5-benzylidene-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2ccc(Cl)cc2[N+](=O)[O-])S/C1=C/c1ccccc1
InChIInChI=1S/C16H10ClN3O3S/c17-11-6-7-12(13(9-11)20(22)23)18-16-19-15(21)14(24-16)8-10-4-2-1-3-5-10/h1-9H,(H,18,19,21)/b14-8+
InChIKeyPTUWJVHHEYIOBH-RIYZIHGNSA-N
XLogP4.14
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.79
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5E)-2-(4-chloro-2-nitrophenyl)imino-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063552
(5E)-2-(4-chloro-2-nitrophenyl)imino-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063445
(5Z)-5-[(4-fluorophenyl)methylidene]-2-(2-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137165816
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137064010
(5E)-2-(4-chloro-2-nitrophenyl)imino-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063451
(5E)-2-(2,5-dichlorophenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063329
2-(2-chlorophenyl)imino-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135531809
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137019986
2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135523308
(5E)-2-(2-chlorophenyl)imino-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135444105
(5E)-2-(2-bromophenyl)imino-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 136782339
(5Z)-5-benzylidene-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135676533

Frequently Asked Questions

What is the IUPAC name of (5E)-5-benzylidene-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-benzylidene-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one (CID 137063937) is (5E)-5-benzylidene-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-benzylidene-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-benzylidene-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one is O=C1N/C(=N\c2ccc(Cl)cc2[N+](=O)[O-])S/C1=C/c1ccccc1.
What is the InChIKey of (5E)-5-benzylidene-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is PTUWJVHHEYIOBH-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H10ClN3O3S/c17-11-6-7-12(13(9-11)20(22)23)18-16-19-15(21)14(24-16)8-10-4-2-1-3-5-10/h1-9H,(H,18,19,21)/b14-8+.
What are the key properties of (5E)-5-benzylidene-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-benzylidene-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 359.79 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-benzylidene-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137063937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).