6-[(E)-[2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid

C19H15FN2O5S — CID 135948056

IUPAC6-[(E)-[2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid
SMILESCOc1ccc(/C=C2/S/C(=N\c3cccc(F)c3)NC2=O)c(C(=O)O)c1OC
InChIInChI=1S/C19H15FN2O5S/c1-26-13-7-6-10(15(18(24)25)16(13)27-2)8-14-17(23)22-19(28-14)21-12-5-3-4-11(20)9-12/h3-9H,1-2H3,(H,24,25)(H,21,22,23)/b14-8+
InChIKeyLKWDAOUCQLKUSJ-RIYZIHGNSA-N
MW402.40 g/mol
LogP3.43
Rot. Bonds5

About 6-[(E)-[2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid

6-[(E)-[2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid (PubChem CID 135948056) has the molecular formula C19H15FN2O5S and a molecular weight of 402.40 g/mol. Its IUPAC name is 6-[(E)-[2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid.

Molecular Properties

Compound Name6-[(E)-[2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid
PubChem CID135948056
Molecular FormulaC19H15FN2O5S
Molecular Weight402.40 g/mol
Exact Mass402.07
IUPAC Name6-[(E)-[2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid
SMILESCOc1ccc(/C=C2/S/C(=N\c3cccc(F)c3)NC2=O)c(C(=O)O)c1OC
InChIInChI=1S/C19H15FN2O5S/c1-26-13-7-6-10(15(18(24)25)16(13)27-2)8-14-17(23)22-19(28-14)21-12-5-3-4-11(20)9-12/h3-9H,1-2H3,(H,24,25)(H,21,22,23)/b14-8+
InChIKeyLKWDAOUCQLKUSJ-RIYZIHGNSA-N
XLogP3.43
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2,3-dimethoxy-6-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135948045
6-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid
CID 135948058
3-[[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 171989400
6-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid
CID 135948041
5-[[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
CID 135948491
2-(4-fluorophenyl)imino-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135474947
(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135501918
(5E)-2-(4-methoxyphenyl)imino-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135435583
(5E)-2-phenylimino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135509300
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135627839
2-[4-[[(5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 135541062
5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135402484

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-[2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid?
The IUPAC name of 6-[(E)-[2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid (CID 135948056) is 6-[(E)-[2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid.
What is the SMILES notation for 6-[(E)-[2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid?
The canonical SMILES for 6-[(E)-[2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid is COc1ccc(/C=C2/S/C(=N\c3cccc(F)c3)NC2=O)c(C(=O)O)c1OC.
What is the InChIKey of 6-[(E)-[2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid?
The InChIKey is LKWDAOUCQLKUSJ-RIYZIHGNSA-N. The full InChI is InChI=1S/C19H15FN2O5S/c1-26-13-7-6-10(15(18(24)25)16(13)27-2)8-14-17(23)22-19(28-14)21-12-5-3-4-11(20)9-12/h3-9H,1-2H3,(H,24,25)(H,21,22,23)/b14-8+.
What are the key properties of 6-[(E)-[2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid?
6-[(E)-[2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid has a molecular weight of 402.40 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-[2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid is sourced from PubChem (CID 135948056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).