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

C17H12ClN3O3S — CID 137064792

IUPAC(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\NC(=O)/C(=C/c3cccc([N+](=O)[O-])c3)S2)cc1Cl
InChIInChI=1S/C17H12ClN3O3S/c1-10-5-6-12(9-14(10)18)19-17-20-16(22)15(25-17)8-11-3-2-4-13(7-11)21(23)24/h2-9H,1H3,(H,19,20,22)/b15-8-
InChIKeyTVBNSFJTWWRVRI-NVNXTCNLSA-N
MW373.82 g/mol
LogP4.45
Rot. Bonds3

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

(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137064792) has the molecular formula C17H12ClN3O3S and a molecular weight of 373.82 g/mol. Its IUPAC name is (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID137064792
Molecular FormulaC17H12ClN3O3S
Molecular Weight373.82 g/mol
Exact Mass373.03
IUPAC Name(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\NC(=O)/C(=C/c3cccc([N+](=O)[O-])c3)S2)cc1Cl
InChIInChI=1S/C17H12ClN3O3S/c1-10-5-6-12(9-14(10)18)19-17-20-16(22)15(25-17)8-11-3-2-4-13(7-11)21(23)24/h2-9H,1H3,(H,19,20,22)/b15-8-
InChIKeyTVBNSFJTWWRVRI-NVNXTCNLSA-N
XLogP4.45
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 54.45
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

2-(4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135523291
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064762
(5Z)-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135676545
(5Z)-2-(2,3-dichlorophenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135426164
(5E)-2-(3-hydroxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135555405
(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137137614
3-[[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948623
(5E)-2-(2,5-dichlorophenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063329
2-[4-(diethylamino)phenyl]imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135523312
(5E)-2-(3,4-dichlorophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 136782365
2-(3,4-dichlorophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135523330
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 137064790

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (CID 137064792) is (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is Cc1ccc(/N=C2\NC(=O)/C(=C/c3cccc([N+](=O)[O-])c3)S2)cc1Cl.
What is the InChIKey of (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is TVBNSFJTWWRVRI-NVNXTCNLSA-N. The full InChI is InChI=1S/C17H12ClN3O3S/c1-10-5-6-12(9-14(10)18)19-17-20-16(22)15(25-17)8-11-3-2-4-13(7-11)21(23)24/h2-9H,1H3,(H,19,20,22)/b15-8-.
What are the key properties of (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 373.82 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137064792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).