2-[[(5S)-3-(2-chloroethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid

C12H11ClN2O4S — CID 42416046

IUPAC2-[[(5S)-3-(2-chloroethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1N[C@H]1SC(=O)N(CCCl)C1=O
InChIInChI=1S/C12H11ClN2O4S/c13-5-6-15-10(16)9(20-12(15)19)14-8-4-2-1-3-7(8)11(17)18/h1-4,9,14H,5-6H2,(H,17,18)/t9-/m0/s1
InChIKeyMIRMPTOVHQDWFA-VIFPVBQESA-N
MW314.75 g/mol
LogP2.06
Rot. Bonds5

About 2-[[(5S)-3-(2-chloroethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid

2-[[(5S)-3-(2-chloroethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid (PubChem CID 42416046) has the molecular formula C12H11ClN2O4S and a molecular weight of 314.75 g/mol. Its IUPAC name is 2-[[(5S)-3-(2-chloroethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(5S)-3-(2-chloroethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
PubChem CID42416046
Molecular FormulaC12H11ClN2O4S
Molecular Weight314.75 g/mol
Exact Mass314.01
IUPAC Name2-[[(5S)-3-(2-chloroethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1N[C@H]1SC(=O)N(CCCl)C1=O
InChIInChI=1S/C12H11ClN2O4S/c13-5-6-15-10(16)9(20-12(15)19)14-8-4-2-1-3-7(8)11(17)18/h1-4,9,14H,5-6H2,(H,17,18)/t9-/m0/s1
InChIKeyMIRMPTOVHQDWFA-VIFPVBQESA-N
XLogP2.06
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.75
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(5S)-3-(2-chloroethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(5R)-3-(2-chloroethyl)-5-(2-methylanilino)-1,3-thiazolidine-2,4-dione
CID 42416059
2-[[3-[(3-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
CID 4891450
2-[[(5S)-3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate
CID 7162240
2-[(2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoic acid
CID 2930132
(5S)-3-(2-chloroethyl)-5-(3-nitroanilino)-1,3-thiazolidine-2,4-dione
CID 42416048
methyl 2-[[(5S)-2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl]amino]benzoate
CID 2001632
4-[[(5S)-5-(2-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 7162204
3-[(5S)-5-(2,4-dimethylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
CID 51566677
N-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]phenyl]acetamide
CID 4736011
3-ethyl-5-(2-methoxyanilino)-1,3-thiazolidine-2,4-dione
CID 16643932
2-[2-(2-chloroethylsulfonyl)ethylamino]benzoic acid
CID 173307369
3-[(4-bromophenyl)methyl]-5-(naphthalen-1-ylamino)-1,3-thiazolidine-2,4-dione
CID 4728946

Frequently Asked Questions

What is the IUPAC name of 2-[[(5S)-3-(2-chloroethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid?
The IUPAC name of 2-[[(5S)-3-(2-chloroethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid (CID 42416046) is 2-[[(5S)-3-(2-chloroethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[(5S)-3-(2-chloroethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid?
The canonical SMILES for 2-[[(5S)-3-(2-chloroethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid is O=C(O)c1ccccc1N[C@H]1SC(=O)N(CCCl)C1=O.
What is the InChIKey of 2-[[(5S)-3-(2-chloroethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid?
The InChIKey is MIRMPTOVHQDWFA-VIFPVBQESA-N. The full InChI is InChI=1S/C12H11ClN2O4S/c13-5-6-15-10(16)9(20-12(15)19)14-8-4-2-1-3-7(8)11(17)18/h1-4,9,14H,5-6H2,(H,17,18)/t9-/m0/s1.
What are the key properties of 2-[[(5S)-3-(2-chloroethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid?
2-[[(5S)-3-(2-chloroethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid has a molecular weight of 314.75 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5S)-3-(2-chloroethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid is sourced from PubChem (CID 42416046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).