3-[[(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C18H11Cl2N2O3S- — CID 7323588

IUPAC3-[[(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCN1C(=O)/C(=C\c2ccc(Cl)cc2Cl)S/C1=N\c1cccc(C(=O)[O-])c1
InChIInChI=1S/C18H12Cl2N2O3S/c1-22-16(23)15(8-10-5-6-12(19)9-14(10)20)26-18(22)21-13-4-2-3-11(7-13)17(24)25/h2-9H,1H3,(H,24,25)/p-1/b15-8+,21-18-
InChIKeyRIICHEVSUBYCMM-NUFACVACSA-M
MW406.27 g/mol
LogP3.59
Rot. Bonds3

About 3-[[(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

3-[[(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 7323588) has the molecular formula C18H11Cl2N2O3S- and a molecular weight of 406.27 g/mol. Its IUPAC name is 3-[[(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Name3-[[(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID7323588
Molecular FormulaC18H11Cl2N2O3S-
Molecular Weight406.27 g/mol
Exact Mass404.99
IUPAC Name3-[[(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCN1C(=O)/C(=C\c2ccc(Cl)cc2Cl)S/C1=N\c1cccc(C(=O)[O-])c1
InChIInChI=1S/C18H12Cl2N2O3S/c1-22-16(23)15(8-10-5-6-12(19)9-14(10)20)26-18(22)21-13-4-2-3-11(7-13)17(24)25/h2-9H,1H3,(H,24,25)/p-1/b15-8+,21-18-
InChIKeyRIICHEVSUBYCMM-NUFACVACSA-M
XLogP3.59
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-[2-(3-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-chlorophenolate
CID 54682490
3-[[(5E)-5-[(2,3-dichlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126057575
(5E)-2-(3-chlorophenyl)imino-5-[(2,3-dichlorophenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9486440
methyl 3-[[5-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3353155
(2E,5Z)-5-[(2,4-dichlorophenyl)methylidene]-3-methyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
CID 18841775
(5Z)-5-[(2,4-dichlorophenyl)methylidene]-2-(2-hydroxy-4-methylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 27436669
3-[[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21228192
(5Z)-5-[(2-fluorophenyl)methylidene]-2-(3-hydroxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 27409050
3-[[(5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6207899
3-[[5-[(2,4-dimethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 1229013
3-[[(5E)-5-(furan-2-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6023947
3-[[(5Z)-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27408680

Frequently Asked Questions

What is the IUPAC name of 3-[[(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of 3-[[(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 7323588) is 3-[[(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for 3-[[(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for 3-[[(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CN1C(=O)/C(=C\c2ccc(Cl)cc2Cl)S/C1=N\c1cccc(C(=O)[O-])c1.
What is the InChIKey of 3-[[(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is RIICHEVSUBYCMM-NUFACVACSA-M. The full InChI is InChI=1S/C18H12Cl2N2O3S/c1-22-16(23)15(8-10-5-6-12(19)9-14(10)20)26-18(22)21-13-4-2-3-11(7-13)17(24)25/h2-9H,1H3,(H,24,25)/p-1/b15-8+,21-18-.
What are the key properties of 3-[[(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
3-[[(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 406.27 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 7323588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).