4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid

C18H12N2O5S — CID 7172486

IUPAC4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid
SMILESO=C1NC(=O)/C(=C/c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc2)S1
InChIInChI=1S/C18H12N2O5S/c21-15(19-13-7-5-12(6-8-13)17(23)24)11-3-1-10(2-4-11)9-14-16(22)20-18(25)26-14/h1-9H,(H,19,21)(H,23,24)(H,20,22,25)/b14-9-
InChIKeySWSNMDDYXJWEKF-ZROIWOOFSA-N
MW368.37 g/mol
LogP2.96
Rot. Bonds4

About 4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid

4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid (PubChem CID 7172486) has the molecular formula C18H12N2O5S and a molecular weight of 368.37 g/mol. Its IUPAC name is 4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid
PubChem CID7172486
Molecular FormulaC18H12N2O5S
Molecular Weight368.37 g/mol
Exact Mass368.05
IUPAC Name4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid
SMILESO=C1NC(=O)/C(=C/c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc2)S1
InChIInChI=1S/C18H12N2O5S/c21-15(19-13-7-5-12(6-8-13)17(23)24)11-3-1-10(2-4-11)9-14-16(22)20-18(25)26-14/h1-9H,(H,19,21)(H,23,24)(H,20,22,25)/b14-9-
InChIKeySWSNMDDYXJWEKF-ZROIWOOFSA-N
XLogP2.96
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid?
The IUPAC name of 4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid (CID 7172486) is 4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid is O=C1NC(=O)/C(=C/c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc2)S1.
What is the InChIKey of 4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid?
The InChIKey is SWSNMDDYXJWEKF-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H12N2O5S/c21-15(19-13-7-5-12(6-8-13)17(23)24)11-3-1-10(2-4-11)9-14-16(22)20-18(25)26-14/h1-9H,(H,19,21)(H,23,24)(H,20,22,25)/b14-9-.
What are the key properties of 4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid?
4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid has a molecular weight of 368.37 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 7172486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).