3-[[(5Z)-5-[[4-[(1R)-1-carboxyethoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C22H20N2O7S — CID 126018665

IUPAC3-[[(5Z)-5-[[4-[(1R)-1-carboxyethoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCOc1cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)ccc1O[C@H](C)C(=O)O
InChIInChI=1S/C22H20N2O7S/c1-12(20(26)27)31-16-8-7-13(9-17(16)30-3)10-18-19(25)24(2)22(32-18)23-15-6-4-5-14(11-15)21(28)29/h4-12H,1-3H3,(H,26,27)(H,28,29)/b18-10-,23-22+/t12-/m1/s1
InChIKeyISESMRGHVFFJIK-QVWXUSLFSA-N
MW456.48 g/mol
LogP3.48
Rot. Bonds7

About 3-[[(5Z)-5-[[4-[(1R)-1-carboxyethoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

3-[[(5Z)-5-[[4-[(1R)-1-carboxyethoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 126018665) has the molecular formula C22H20N2O7S and a molecular weight of 456.48 g/mol. Its IUPAC name is 3-[[(5Z)-5-[[4-[(1R)-1-carboxyethoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(5Z)-5-[[4-[(1R)-1-carboxyethoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID126018665
Molecular FormulaC22H20N2O7S
Molecular Weight456.48 g/mol
Exact Mass456.10
IUPAC Name3-[[(5Z)-5-[[4-[(1R)-1-carboxyethoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCOc1cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)ccc1O[C@H](C)C(=O)O
InChIInChI=1S/C22H20N2O7S/c1-12(20(26)27)31-16-8-7-13(9-17(16)30-3)10-18-19(25)24(2)22(32-18)23-15-6-4-5-14(11-15)21(28)29/h4-12H,1-3H3,(H,26,27)(H,28,29)/b18-10-,23-22+/t12-/m1/s1
InChIKeyISESMRGHVFFJIK-QVWXUSLFSA-N
XLogP3.48
TPSA125.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-[[(5E)-5-[[4-[(1S)-1-carboxyethoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 40989527
methyl 3-[[5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3439838
(2S)-2-[4-[(E)-[2-(4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 6351327
3-[[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208282
3-[[(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6525077
3-[[(5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6067178
3-[[(5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6207983
(2S)-2-[2-methoxy-4-[(Z)-[3-methyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 126017522
3-[[5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4765625
(2R)-2-[2-methoxy-4-[(E)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 40989481
3-[[(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6163322
3-[[(5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126060652

Frequently Asked Questions

What is the IUPAC name of 3-[[(5Z)-5-[[4-[(1R)-1-carboxyethoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 3-[[(5Z)-5-[[4-[(1R)-1-carboxyethoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 126018665) is 3-[[(5Z)-5-[[4-[(1R)-1-carboxyethoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 3-[[(5Z)-5-[[4-[(1R)-1-carboxyethoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 3-[[(5Z)-5-[[4-[(1R)-1-carboxyethoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is COc1cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)ccc1O[C@H](C)C(=O)O.
What is the InChIKey of 3-[[(5Z)-5-[[4-[(1R)-1-carboxyethoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is ISESMRGHVFFJIK-QVWXUSLFSA-N. The full InChI is InChI=1S/C22H20N2O7S/c1-12(20(26)27)31-16-8-7-13(9-17(16)30-3)10-18-19(25)24(2)22(32-18)23-15-6-4-5-14(11-15)21(28)29/h4-12H,1-3H3,(H,26,27)(H,28,29)/b18-10-,23-22+/t12-/m1/s1.
What are the key properties of 3-[[(5Z)-5-[[4-[(1R)-1-carboxyethoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
3-[[(5Z)-5-[[4-[(1R)-1-carboxyethoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 456.48 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5Z)-5-[[4-[(1R)-1-carboxyethoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 126018665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).