3-[[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid

C18H12Cl2N2O3S — CID 135634697

IUPAC3-[[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1/N=C1\NC(=O)/C(=C/c2c(Cl)cccc2Cl)S1
InChIInChI=1S/C18H12Cl2N2O3S/c1-9-5-6-10(17(24)25)7-14(9)21-18-22-16(23)15(26-18)8-11-12(19)3-2-4-13(11)20/h2-8H,1H3,(H,24,25)(H,21,22,23)/b15-8-
InChIKeyHRBMGMNBPKGVND-NVNXTCNLSA-N
MW407.28 g/mol
LogP4.89
Rot. Bonds3

About 3-[[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid

3-[[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid (PubChem CID 135634697) has the molecular formula C18H12Cl2N2O3S and a molecular weight of 407.28 g/mol. Its IUPAC name is 3-[[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
PubChem CID135634697
Molecular FormulaC18H12Cl2N2O3S
Molecular Weight407.28 g/mol
Exact Mass405.99
IUPAC Name3-[[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1/N=C1\NC(=O)/C(=C/c2c(Cl)cccc2Cl)S1
InChIInChI=1S/C18H12Cl2N2O3S/c1-9-5-6-10(17(24)25)7-14(9)21-18-22-16(23)15(26-18)8-11-12(19)3-2-4-13(11)20/h2-8H,1H3,(H,24,25)(H,21,22,23)/b15-8-
InChIKeyHRBMGMNBPKGVND-NVNXTCNLSA-N
XLogP4.89
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-[[5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135483162
3-[[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135522824
3-[[5-[(3-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135483176
3-[[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135522733
4-methyl-3-[[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135523499
3-[[5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135483260
(5Z)-5-[(2,6-dichlorophenyl)methylidene]-2-(2-hydroxy-5-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135834310
3-[[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135483100
4-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135628013
(5Z)-5-[(2,6-dichlorophenyl)methylidene]-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137165901
4-chloro-3-[5-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 137020475
3-[[5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135482994

Frequently Asked Questions

What is the IUPAC name of 3-[[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid (CID 135634697) is 3-[[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1/N=C1\NC(=O)/C(=C/c2c(Cl)cccc2Cl)S1.
What is the InChIKey of 3-[[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid?
The InChIKey is HRBMGMNBPKGVND-NVNXTCNLSA-N. The full InChI is InChI=1S/C18H12Cl2N2O3S/c1-9-5-6-10(17(24)25)7-14(9)21-18-22-16(23)15(26-18)8-11-12(19)3-2-4-13(11)20/h2-8H,1H3,(H,24,25)(H,21,22,23)/b15-8-.
What are the key properties of 3-[[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid?
3-[[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid has a molecular weight of 407.28 g/mol, XLogP of 4.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid is sourced from PubChem (CID 135634697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).