4-[[2-[(5S)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid

C18H15N3O4S — CID 135703936

IUPAC4-[[2-[(5S)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
SMILESO=C(C[C@@H]1S/C(=N/c2ccccc2)NC1=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H15N3O4S/c22-15(19-13-8-6-11(7-9-13)17(24)25)10-14-16(23)21-18(26-14)20-12-4-2-1-3-5-12/h1-9,14H,10H2,(H,19,22)(H,24,25)(H,20,21,23)/t14-/m0/s1
InChIKeyYOGKJURSKCRMFK-AWEZNQCLSA-N
MW369.40 g/mol
LogP2.63
Rot. Bonds5

About 4-[[2-[(5S)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid

4-[[2-[(5S)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (PubChem CID 135703936) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is 4-[[2-[(5S)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(5S)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
PubChem CID135703936
Molecular FormulaC18H15N3O4S
Molecular Weight369.40 g/mol
Exact Mass369.08
IUPAC Name4-[[2-[(5S)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
SMILESO=C(C[C@@H]1S/C(=N/c2ccccc2)NC1=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H15N3O4S/c22-15(19-13-8-6-11(7-9-13)17(24)25)10-14-16(23)21-18(26-14)20-12-4-2-1-3-5-12/h1-9,14H,10H2,(H,19,22)(H,24,25)(H,20,21,23)/t14-/m0/s1
InChIKeyYOGKJURSKCRMFK-AWEZNQCLSA-N
XLogP2.63
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetamide
CID 135462150
N-(4-ethoxyphenyl)-2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetamide
CID 135456969
N-(4-butoxyphenyl)-2-[(5R)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetamide
CID 135764192
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoate
CID 135853095
4-[[(5R)-5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135759847
2-[(5R)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135665664
2-[(5S)-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135761147
N-(2-aminophenyl)-2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetamide
CID 135989803
N-(2-chlorophenyl)-2-[(5S)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetamide
CID 135748169
N-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135427527
2-[(5R)-2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135833982
2-[2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135464066

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(5S)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(5S)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (CID 135703936) is 4-[[2-[(5S)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(5S)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(5S)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is O=C(C[C@@H]1S/C(=N/c2ccccc2)NC1=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[(5S)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The InChIKey is YOGKJURSKCRMFK-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H15N3O4S/c22-15(19-13-8-6-11(7-9-13)17(24)25)10-14-16(23)21-18(26-14)20-12-4-2-1-3-5-12/h1-9,14H,10H2,(H,19,22)(H,24,25)(H,20,21,23)/t14-/m0/s1.
What are the key properties of 4-[[2-[(5S)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
4-[[2-[(5S)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid has a molecular weight of 369.40 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(5S)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 135703936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).