2-[2-(4-chlorobenzoyl)imino-1,3-thiazolidin-3-yl]acetic acid

C12H11ClN2O3S — CID 10637848

IUPAC2-[2-(4-chlorobenzoyl)imino-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1CCS/C1=N\C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN2O3S/c13-9-3-1-8(2-4-9)11(18)14-12-15(5-6-19-12)7-10(16)17/h1-4H,5-7H2,(H,16,17)/b14-12-
InChIKeyIFFMLFQZESMGDB-OWBHPGMISA-N
MW298.75 g/mol
LogP1.97
Rot. Bonds3

About 2-[2-(4-chlorobenzoyl)imino-1,3-thiazolidin-3-yl]acetic acid

2-[2-(4-chlorobenzoyl)imino-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 10637848) has the molecular formula C12H11ClN2O3S and a molecular weight of 298.75 g/mol. Its IUPAC name is 2-[2-(4-chlorobenzoyl)imino-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-chlorobenzoyl)imino-1,3-thiazolidin-3-yl]acetic acid
PubChem CID10637848
Molecular FormulaC12H11ClN2O3S
Molecular Weight298.75 g/mol
Exact Mass298.02
IUPAC Name2-[2-(4-chlorobenzoyl)imino-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1CCS/C1=N\C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN2O3S/c13-9-3-1-8(2-4-9)11(18)14-12-15(5-6-19-12)7-10(16)17/h1-4H,5-7H2,(H,16,17)/b14-12-
InChIKeyIFFMLFQZESMGDB-OWBHPGMISA-N
XLogP1.97
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorobenzoyl)imino-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[2-(4-chlorobenzoyl)imino-1,3-thiazolidin-3-yl]acetic acid (CID 10637848) is 2-[2-(4-chlorobenzoyl)imino-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-chlorobenzoyl)imino-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[2-(4-chlorobenzoyl)imino-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1CCS/C1=N\C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorobenzoyl)imino-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is IFFMLFQZESMGDB-OWBHPGMISA-N. The full InChI is InChI=1S/C12H11ClN2O3S/c13-9-3-1-8(2-4-9)11(18)14-12-15(5-6-19-12)7-10(16)17/h1-4H,5-7H2,(H,16,17)/b14-12-.
What are the key properties of 2-[2-(4-chlorobenzoyl)imino-1,3-thiazolidin-3-yl]acetic acid?
2-[2-(4-chlorobenzoyl)imino-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 298.75 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorobenzoyl)imino-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 10637848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).