2-chloro-5-[[(5Z)-3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C21H15ClN2O4S — CID 18772644

IUPAC2-chloro-5-[[(5Z)-3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESC#CCOc1ccc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)O)c3)N(C)C2=O)cc1
InChIInChI=1S/C21H15ClN2O4S/c1-3-10-28-15-7-4-13(5-8-15)11-18-19(25)24(2)21(29-18)23-14-6-9-17(22)16(12-14)20(26)27/h1,4-9,11-12H,10H2,2H3,(H,26,27)/b18-11-,23-21+
InChIKeyLGOWBHJOGSKTLS-UIEPMZJASA-N
MW426.88 g/mol
LogP4.28
Rot. Bonds5

About 2-chloro-5-[[(5Z)-3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid

2-chloro-5-[[(5Z)-3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 18772644) has the molecular formula C21H15ClN2O4S and a molecular weight of 426.88 g/mol. Its IUPAC name is 2-chloro-5-[[(5Z)-3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[(5Z)-3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID18772644
Molecular FormulaC21H15ClN2O4S
Molecular Weight426.88 g/mol
Exact Mass426.04
IUPAC Name2-chloro-5-[[(5Z)-3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESC#CCOc1ccc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)O)c3)N(C)C2=O)cc1
InChIInChI=1S/C21H15ClN2O4S/c1-3-10-28-15-7-4-13(5-8-15)11-18-19(25)24(2)21(29-18)23-14-6-9-17(22)16(12-14)20(26)27/h1,4-9,11-12H,10H2,2H3,(H,26,27)/b18-11-,23-21+
InChIKeyLGOWBHJOGSKTLS-UIEPMZJASA-N
XLogP4.28
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 54.28
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 3376800
methyl 4-[[3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3733222
(5E)-2-(4-ethylphenyl)imino-3-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9485127
4-[[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4193712
(5E)-2-(2-fluorophenyl)imino-3-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9485636
4-[[5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4764731
3-[[(5E)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208035
methyl 4-[[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4161531
4-[[(5Z)-5-[[4-(carboxymethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208090
(5Z)-2-(2-ethylphenyl)imino-3-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 8990680
4-[[(5E)-3-methyl-4-oxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 124654025
3-[[(5E)-5-[(4-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 124654086

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(5Z)-3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 2-chloro-5-[[(5Z)-3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 18772644) is 2-chloro-5-[[(5Z)-3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[(5Z)-3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 2-chloro-5-[[(5Z)-3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid is C#CCOc1ccc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)O)c3)N(C)C2=O)cc1.
What is the InChIKey of 2-chloro-5-[[(5Z)-3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is LGOWBHJOGSKTLS-UIEPMZJASA-N. The full InChI is InChI=1S/C21H15ClN2O4S/c1-3-10-28-15-7-4-13(5-8-15)11-18-19(25)24(2)21(29-18)23-14-6-9-17(22)16(12-14)20(26)27/h1,4-9,11-12H,10H2,2H3,(H,26,27)/b18-11-,23-21+.
What are the key properties of 2-chloro-5-[[(5Z)-3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
2-chloro-5-[[(5Z)-3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 426.88 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[(5Z)-3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 18772644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).