2-[2-(benzylamino)-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid

C18H15ClN2O2S — CID 3054243

IUPAC2-[2-(benzylamino)-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(NCc2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN2O2S/c19-14-8-6-13(7-9-14)17-15(10-16(22)23)24-18(21-17)20-11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,21)(H,22,23)
InChIKeyIIXZWILRBFHZPU-UHFFFAOYSA-N
MW358.85 g/mol
LogP4.70
Rot. Bonds6

About 2-[2-(benzylamino)-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid

2-[2-(benzylamino)-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 3054243) has the molecular formula C18H15ClN2O2S and a molecular weight of 358.85 g/mol. Its IUPAC name is 2-[2-(benzylamino)-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(benzylamino)-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid
PubChem CID3054243
Molecular FormulaC18H15ClN2O2S
Molecular Weight358.85 g/mol
Exact Mass358.05
IUPAC Name2-[2-(benzylamino)-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(NCc2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN2O2S/c19-14-8-6-13(7-9-14)17-15(10-16(22)23)24-18(21-17)20-11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,21)(H,22,23)
InChIKeyIIXZWILRBFHZPU-UHFFFAOYSA-N
XLogP4.70
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzylamino)-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(benzylamino)-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid (CID 3054243) is 2-[2-(benzylamino)-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(benzylamino)-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(benzylamino)-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid is O=C(O)Cc1sc(NCc2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(benzylamino)-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is IIXZWILRBFHZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2S/c19-14-8-6-13(7-9-14)17-15(10-16(22)23)24-18(21-17)20-11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,21)(H,22,23).
What are the key properties of 2-[2-(benzylamino)-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid?
2-[2-(benzylamino)-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 358.85 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzylamino)-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 3054243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).