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

C12H9ClN2O3S — CID 10780295

IUPAC2-[2-(4-chlorobenzoyl)imino-1,3-thiazol-3-yl]acetic acid
SMILESO=C(O)Cn1ccs/c1=N/C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H9ClN2O3S/c13-9-3-1-8(2-4-9)11(18)14-12-15(5-6-19-12)7-10(16)17/h1-6H,7H2,(H,16,17)/b14-12+
InChIKeyFKZMCNCXWZZQDF-WYMLVPIESA-N
MW296.74 g/mol
LogP2.03
Rot. Bonds3

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

2-[2-(4-chlorobenzoyl)imino-1,3-thiazol-3-yl]acetic acid (PubChem CID 10780295) has the molecular formula C12H9ClN2O3S and a molecular weight of 296.74 g/mol. Its IUPAC name is 2-[2-(4-chlorobenzoyl)imino-1,3-thiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-chlorobenzoyl)imino-1,3-thiazol-3-yl]acetic acid
PubChem CID10780295
Molecular FormulaC12H9ClN2O3S
Molecular Weight296.74 g/mol
Exact Mass296.00
IUPAC Name2-[2-(4-chlorobenzoyl)imino-1,3-thiazol-3-yl]acetic acid
SMILESO=C(O)Cn1ccs/c1=N/C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H9ClN2O3S/c13-9-3-1-8(2-4-9)11(18)14-12-15(5-6-19-12)7-10(16)17/h1-6H,7H2,(H,16,17)/b14-12+
InChIKeyFKZMCNCXWZZQDF-WYMLVPIESA-N
XLogP2.03
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.74
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorobenzoyl)imino-1,3-thiazol-3-yl]acetic acid?
The IUPAC name of 2-[2-(4-chlorobenzoyl)imino-1,3-thiazol-3-yl]acetic acid (CID 10780295) is 2-[2-(4-chlorobenzoyl)imino-1,3-thiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-chlorobenzoyl)imino-1,3-thiazol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(4-chlorobenzoyl)imino-1,3-thiazol-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-thiazol-3-yl]acetic acid?
The InChIKey is FKZMCNCXWZZQDF-WYMLVPIESA-N. The full InChI is InChI=1S/C12H9ClN2O3S/c13-9-3-1-8(2-4-9)11(18)14-12-15(5-6-19-12)7-10(16)17/h1-6H,7H2,(H,16,17)/b14-12+.
What are the key properties of 2-[2-(4-chlorobenzoyl)imino-1,3-thiazol-3-yl]acetic acid?
2-[2-(4-chlorobenzoyl)imino-1,3-thiazol-3-yl]acetic acid has a molecular weight of 296.74 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorobenzoyl)imino-1,3-thiazol-3-yl]acetic acid is sourced from PubChem (CID 10780295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).