2-[2-(3,5-dichlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]butanoic acid

C15H16Cl2N2O2S — CID 21439939

IUPAC2-[2-(3,5-dichlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]butanoic acid
SMILESCCC(C(=O)O)c1s/c(=N/c2cc(Cl)cc(Cl)c2)n(C)c1C
InChIInChI=1S/C15H16Cl2N2O2S/c1-4-12(14(20)21)13-8(2)19(3)15(22-13)18-11-6-9(16)5-10(17)7-11/h5-7,12H,4H2,1-3H3,(H,20,21)/b18-15+
InChIKeyWHHVYPQWSUAUBQ-OBGWFSINSA-N
MW359.28 g/mol
LogP4.51
Rot. Bonds4

About 2-[2-(3,5-dichlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]butanoic acid

2-[2-(3,5-dichlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]butanoic acid (PubChem CID 21439939) has the molecular formula C15H16Cl2N2O2S and a molecular weight of 359.28 g/mol. Its IUPAC name is 2-[2-(3,5-dichlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name2-[2-(3,5-dichlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]butanoic acid
PubChem CID21439939
Molecular FormulaC15H16Cl2N2O2S
Molecular Weight359.28 g/mol
Exact Mass358.03
IUPAC Name2-[2-(3,5-dichlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]butanoic acid
SMILESCCC(C(=O)O)c1s/c(=N/c2cc(Cl)cc(Cl)c2)n(C)c1C
InChIInChI=1S/C15H16Cl2N2O2S/c1-4-12(14(20)21)13-8(2)19(3)15(22-13)18-11-6-9(16)5-10(17)7-11/h5-7,12H,4H2,1-3H3,(H,20,21)/b18-15+
InChIKeyWHHVYPQWSUAUBQ-OBGWFSINSA-N
XLogP4.51
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dichlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]butanoic acid?
The IUPAC name of 2-[2-(3,5-dichlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]butanoic acid (CID 21439939) is 2-[2-(3,5-dichlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]butanoic acid.
What is the SMILES notation for 2-[2-(3,5-dichlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]butanoic acid?
The canonical SMILES for 2-[2-(3,5-dichlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]butanoic acid is CCC(C(=O)O)c1s/c(=N/c2cc(Cl)cc(Cl)c2)n(C)c1C.
What is the InChIKey of 2-[2-(3,5-dichlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]butanoic acid?
The InChIKey is WHHVYPQWSUAUBQ-OBGWFSINSA-N. The full InChI is InChI=1S/C15H16Cl2N2O2S/c1-4-12(14(20)21)13-8(2)19(3)15(22-13)18-11-6-9(16)5-10(17)7-11/h5-7,12H,4H2,1-3H3,(H,20,21)/b18-15+.
What are the key properties of 2-[2-(3,5-dichlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]butanoic acid?
2-[2-(3,5-dichlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]butanoic acid has a molecular weight of 359.28 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dichlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]butanoic acid is sourced from PubChem (CID 21439939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).