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

C22H19ClN2O5S — CID 3334680

IUPAC4-[[5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESC=CCOc1c(Cl)cc(C=C2S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OC
InChIInChI=1S/C22H19ClN2O5S/c1-4-9-30-19-16(23)10-13(11-17(19)29-3)12-18-20(26)25(2)22(31-18)24-15-7-5-14(6-8-15)21(27)28/h4-8,10-12H,1,9H2,2-3H3,(H,27,28)/b18-12?,24-22+
InChIKeyFPJWRBLSKCWIML-GCCKAKSASA-N
MW458.92 g/mol
LogP4.85
Rot. Bonds7

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

4-[[5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 3334680) has the molecular formula C22H19ClN2O5S and a molecular weight of 458.92 g/mol. Its IUPAC name is 4-[[5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID3334680
Molecular FormulaC22H19ClN2O5S
Molecular Weight458.92 g/mol
Exact Mass458.07
IUPAC Name4-[[5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESC=CCOc1c(Cl)cc(C=C2S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OC
InChIInChI=1S/C22H19ClN2O5S/c1-4-9-30-19-16(23)10-13(11-17(19)29-3)12-18-20(26)25(2)22(31-18)24-15-7-5-14(6-8-15)21(27)28/h4-8,10-12H,1,9H2,2-3H3,(H,27,28)/b18-12?,24-22+
InChIKeyFPJWRBLSKCWIML-GCCKAKSASA-N
XLogP4.85
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6210523
ethyl 4-[[5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4765627
4-[[(5Z)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21228082
methyl 4-[[(5Z)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 21228513
4-[[(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208891
4-[[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4193712
4-[(Z)-[2-(4-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-chloro-6-ethoxyphenolate
CID 54732885
(5E)-5-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 9484943
4-[[(5E)-5-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126066560
4-[[5-[[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4766311
4-[[5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4766109
4-[[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 1229027

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 3334680) is 4-[[5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is C=CCOc1c(Cl)cc(C=C2S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OC.
What is the InChIKey of 4-[[5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is FPJWRBLSKCWIML-GCCKAKSASA-N. The full InChI is InChI=1S/C22H19ClN2O5S/c1-4-9-30-19-16(23)10-13(11-17(19)29-3)12-18-20(26)25(2)22(31-18)24-15-7-5-14(6-8-15)21(27)28/h4-8,10-12H,1,9H2,2-3H3,(H,27,28)/b18-12?,24-22+.
What are the key properties of 4-[[5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
4-[[5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 458.92 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 3334680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).