2-[2-(4-chlorophenyl)imino-4-methyl-3-propyl-1,3-thiazol-5-yl]propanoic acid

C16H19ClN2O2S — CID 21440038

IUPAC2-[2-(4-chlorophenyl)imino-4-methyl-3-propyl-1,3-thiazol-5-yl]propanoic acid
SMILESCCCn1c(C)c(C(C)C(=O)O)s/c1=N/c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN2O2S/c1-4-9-19-11(3)14(10(2)15(20)21)22-16(19)18-13-7-5-12(17)6-8-13/h5-8,10H,4,9H2,1-3H3,(H,20,21)/b18-16+
InChIKeyZXAWVPRLADGWSR-FBMGVBCBSA-N
MW338.86 g/mol
LogP4.34
Rot. Bonds5

About 2-[2-(4-chlorophenyl)imino-4-methyl-3-propyl-1,3-thiazol-5-yl]propanoic acid

2-[2-(4-chlorophenyl)imino-4-methyl-3-propyl-1,3-thiazol-5-yl]propanoic acid (PubChem CID 21440038) has the molecular formula C16H19ClN2O2S and a molecular weight of 338.86 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)imino-4-methyl-3-propyl-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)imino-4-methyl-3-propyl-1,3-thiazol-5-yl]propanoic acid
PubChem CID21440038
Molecular FormulaC16H19ClN2O2S
Molecular Weight338.86 g/mol
Exact Mass338.09
IUPAC Name2-[2-(4-chlorophenyl)imino-4-methyl-3-propyl-1,3-thiazol-5-yl]propanoic acid
SMILESCCCn1c(C)c(C(C)C(=O)O)s/c1=N/c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN2O2S/c1-4-9-19-11(3)14(10(2)15(20)21)22-16(19)18-13-7-5-12(17)6-8-13/h5-8,10H,4,9H2,1-3H3,(H,20,21)/b18-16+
InChIKeyZXAWVPRLADGWSR-FBMGVBCBSA-N
XLogP4.34
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.86
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)imino-4-methyl-3-propyl-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 2-[2-(4-chlorophenyl)imino-4-methyl-3-propyl-1,3-thiazol-5-yl]propanoic acid (CID 21440038) is 2-[2-(4-chlorophenyl)imino-4-methyl-3-propyl-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 2-[2-(4-chlorophenyl)imino-4-methyl-3-propyl-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 2-[2-(4-chlorophenyl)imino-4-methyl-3-propyl-1,3-thiazol-5-yl]propanoic acid is CCCn1c(C)c(C(C)C(=O)O)s/c1=N/c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)imino-4-methyl-3-propyl-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is ZXAWVPRLADGWSR-FBMGVBCBSA-N. The full InChI is InChI=1S/C16H19ClN2O2S/c1-4-9-19-11(3)14(10(2)15(20)21)22-16(19)18-13-7-5-12(17)6-8-13/h5-8,10H,4,9H2,1-3H3,(H,20,21)/b18-16+.
What are the key properties of 2-[2-(4-chlorophenyl)imino-4-methyl-3-propyl-1,3-thiazol-5-yl]propanoic acid?
2-[2-(4-chlorophenyl)imino-4-methyl-3-propyl-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 338.86 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)imino-4-methyl-3-propyl-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 21440038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).