2-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)butanoic acid

C14H16N2O2S — CID 21439962

IUPAC2-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)butanoic acid
SMILESCCC(C(=O)O)c1cs/c(=N\c2ccccc2)n1C
InChIInChI=1S/C14H16N2O2S/c1-3-11(13(17)18)12-9-19-14(16(12)2)15-10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,17,18)/b15-14-
InChIKeyMQUBVHCZPDTWLR-PFONDFGASA-N
MW276.36 g/mol
LogP2.90
Rot. Bonds4

About 2-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)butanoic acid

2-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)butanoic acid (PubChem CID 21439962) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)butanoic acid.

Molecular Properties

Compound Name2-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)butanoic acid
PubChem CID21439962
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)butanoic acid
SMILESCCC(C(=O)O)c1cs/c(=N\c2ccccc2)n1C
InChIInChI=1S/C14H16N2O2S/c1-3-11(13(17)18)12-9-19-14(16(12)2)15-10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,17,18)/b15-14-
InChIKeyMQUBVHCZPDTWLR-PFONDFGASA-N
XLogP2.90
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)butanoic acid?
The IUPAC name of 2-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)butanoic acid (CID 21439962) is 2-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)butanoic acid.
What is the SMILES notation for 2-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)butanoic acid?
The canonical SMILES for 2-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)butanoic acid is CCC(C(=O)O)c1cs/c(=N\c2ccccc2)n1C.
What is the InChIKey of 2-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)butanoic acid?
The InChIKey is MQUBVHCZPDTWLR-PFONDFGASA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-3-11(13(17)18)12-9-19-14(16(12)2)15-10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,17,18)/b15-14-.
What are the key properties of 2-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)butanoic acid?
2-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)butanoic acid has a molecular weight of 276.36 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)butanoic acid is sourced from PubChem (CID 21439962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).