(2R)-2-[3-(1,3-benzothiazol-2-yl)-5-formyl-2-hydroxyphenyl]-1,3-thiazolidine-4-carboxylic acid

C18H14N2O4S2 — CID 136694851

IUPAC(2R)-2-[3-(1,3-benzothiazol-2-yl)-5-formyl-2-hydroxyphenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=Cc1cc(-c2nc3ccccc3s2)c(O)c([C@@H]2NC(C(=O)O)CS2)c1
InChIInChI=1S/C18H14N2O4S2/c21-7-9-5-10(16-20-13(8-25-16)18(23)24)15(22)11(6-9)17-19-12-3-1-2-4-14(12)26-17/h1-7,13,16,20,22H,8H2,(H,23,24)/t13?,16-/m1/s1
InChIKeyKQAPRBWOAHYKAU-FQNRMIAFSA-N
MW386.45 g/mol
LogP3.27
Rot. Bonds4

About (2R)-2-[3-(1,3-benzothiazol-2-yl)-5-formyl-2-hydroxyphenyl]-1,3-thiazolidine-4-carboxylic acid

(2R)-2-[3-(1,3-benzothiazol-2-yl)-5-formyl-2-hydroxyphenyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 136694851) has the molecular formula C18H14N2O4S2 and a molecular weight of 386.45 g/mol. Its IUPAC name is (2R)-2-[3-(1,3-benzothiazol-2-yl)-5-formyl-2-hydroxyphenyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[3-(1,3-benzothiazol-2-yl)-5-formyl-2-hydroxyphenyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID136694851
Molecular FormulaC18H14N2O4S2
Molecular Weight386.45 g/mol
Exact Mass386.04
IUPAC Name(2R)-2-[3-(1,3-benzothiazol-2-yl)-5-formyl-2-hydroxyphenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=Cc1cc(-c2nc3ccccc3s2)c(O)c([C@@H]2NC(C(=O)O)CS2)c1
InChIInChI=1S/C18H14N2O4S2/c21-7-9-5-10(16-20-13(8-25-16)18(23)24)15(22)11(6-9)17-19-12-3-1-2-4-14(12)26-17/h1-7,13,16,20,22H,8H2,(H,23,24)/t13?,16-/m1/s1
InChIKeyKQAPRBWOAHYKAU-FQNRMIAFSA-N
XLogP3.27
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2R)-2-[3-(1,3-benzothiazol-2-yl)-5-formyl-2-hydroxyphenyl]-1,3-thiazolidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(1,3-benzothiazol-2-yl)-5-formyl-2-hydroxyphenyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2R)-2-[3-(1,3-benzothiazol-2-yl)-5-formyl-2-hydroxyphenyl]-1,3-thiazolidine-4-carboxylic acid (CID 136694851) is (2R)-2-[3-(1,3-benzothiazol-2-yl)-5-formyl-2-hydroxyphenyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2R)-2-[3-(1,3-benzothiazol-2-yl)-5-formyl-2-hydroxyphenyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2R)-2-[3-(1,3-benzothiazol-2-yl)-5-formyl-2-hydroxyphenyl]-1,3-thiazolidine-4-carboxylic acid is O=Cc1cc(-c2nc3ccccc3s2)c(O)c([C@@H]2NC(C(=O)O)CS2)c1.
What is the InChIKey of (2R)-2-[3-(1,3-benzothiazol-2-yl)-5-formyl-2-hydroxyphenyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is KQAPRBWOAHYKAU-FQNRMIAFSA-N. The full InChI is InChI=1S/C18H14N2O4S2/c21-7-9-5-10(16-20-13(8-25-16)18(23)24)15(22)11(6-9)17-19-12-3-1-2-4-14(12)26-17/h1-7,13,16,20,22H,8H2,(H,23,24)/t13?,16-/m1/s1.
What are the key properties of (2R)-2-[3-(1,3-benzothiazol-2-yl)-5-formyl-2-hydroxyphenyl]-1,3-thiazolidine-4-carboxylic acid?
(2R)-2-[3-(1,3-benzothiazol-2-yl)-5-formyl-2-hydroxyphenyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 386.45 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(1,3-benzothiazol-2-yl)-5-formyl-2-hydroxyphenyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 136694851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).