methyl 2-(1,3-thiazol-2-ylmethyl)butanoate

C9H13NO2S — CID 79823968

IUPACmethyl 2-(1,3-thiazol-2-ylmethyl)butanoate
SMILESCCC(Cc1nccs1)C(=O)OC
InChIInChI=1S/C9H13NO2S/c1-3-7(9(11)12-2)6-8-10-4-5-13-8/h4-5,7H,3,6H2,1-2H3
InChIKeyDFPVLUXCZGZBQW-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.88
Rot. Bonds4

About methyl 2-(1,3-thiazol-2-ylmethyl)butanoate

methyl 2-(1,3-thiazol-2-ylmethyl)butanoate (PubChem CID 79823968) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is methyl 2-(1,3-thiazol-2-ylmethyl)butanoate.

Molecular Properties

Compound Namemethyl 2-(1,3-thiazol-2-ylmethyl)butanoate
PubChem CID79823968
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Namemethyl 2-(1,3-thiazol-2-ylmethyl)butanoate
SMILESCCC(Cc1nccs1)C(=O)OC
InChIInChI=1S/C9H13NO2S/c1-3-7(9(11)12-2)6-8-10-4-5-13-8/h4-5,7H,3,6H2,1-2H3
InChIKeyDFPVLUXCZGZBQW-UHFFFAOYSA-N
XLogP1.88
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dipropan-2-yl 2-(1,3-thiazol-2-ylmethyl)propanedioate
CID 103972762
3-methoxy-1-(1,3-thiazol-2-yl)pentan-2-ol
CID 116710804
3-methoxy-1-(1,3-thiazol-2-yl)pentan-2-amine
CID 116715056
3-ethyl-1-(1,3-thiazol-2-yl)pentan-2-amine
CID 105015255
2-[(2R)-2-methylbutyl]-1,3-thiazole;sulfur dioxide
CID 175140576
(2S,3S)-2-amino-3-methyl-N-(1,3-thiazol-2-ylmethyl)pentanamide
CID 61283871
methyl 2-[(4-bromothiophen-2-yl)methyl]butanoate
CID 116931314
(2S)-2-amino-N-(1,3-thiazol-2-ylmethyl)butanamide
CID 79023405
N-ethyl-3-methoxy-1-(1,3-thiazol-2-yl)pentan-2-amine
CID 116715655
methyl 2-[(4-hydroxyphenyl)methyl]butanoate
CID 22988421
methyl 2-(thiophen-2-ylmethyl)butanoate;methyl 3-thiophen-2-ylpropanoate
CID 158347877
N-cyclopropyl-2-ethyl-N-(1,3-thiazol-2-ylmethyl)butanamide
CID 110715827

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-thiazol-2-ylmethyl)butanoate?
The IUPAC name of methyl 2-(1,3-thiazol-2-ylmethyl)butanoate (CID 79823968) is methyl 2-(1,3-thiazol-2-ylmethyl)butanoate.
What is the SMILES notation for methyl 2-(1,3-thiazol-2-ylmethyl)butanoate?
The canonical SMILES for methyl 2-(1,3-thiazol-2-ylmethyl)butanoate is CCC(Cc1nccs1)C(=O)OC.
What is the InChIKey of methyl 2-(1,3-thiazol-2-ylmethyl)butanoate?
The InChIKey is DFPVLUXCZGZBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-3-7(9(11)12-2)6-8-10-4-5-13-8/h4-5,7H,3,6H2,1-2H3.
What are the key properties of methyl 2-(1,3-thiazol-2-ylmethyl)butanoate?
methyl 2-(1,3-thiazol-2-ylmethyl)butanoate has a molecular weight of 199.28 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-thiazol-2-ylmethyl)butanoate is sourced from PubChem (CID 79823968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).