methyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylbutanoate

C14H23NO2S — CID 79816963

IUPACmethyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylbutanoate
SMILESCOC(=O)C(Cc1nc(C(C)(C)C)cs1)C(C)C
InChIInChI=1S/C14H23NO2S/c1-9(2)10(13(16)17-6)7-12-15-11(8-18-12)14(3,4)5/h8-10H,7H2,1-6H3
InChIKeyAEISPTACUBOJHR-UHFFFAOYSA-N
MW269.41 g/mol
LogP3.43
Rot. Bonds4

About methyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylbutanoate

methyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylbutanoate (PubChem CID 79816963) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is methyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylbutanoate
PubChem CID79816963
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Namemethyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylbutanoate
SMILESCOC(=O)C(Cc1nc(C(C)(C)C)cs1)C(C)C
InChIInChI=1S/C14H23NO2S/c1-9(2)10(13(16)17-6)7-12-15-11(8-18-12)14(3,4)5/h8-10H,7H2,1-6H3
InChIKeyAEISPTACUBOJHR-UHFFFAOYSA-N
XLogP3.43
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylbutanoate with MolForge

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Related Compounds

methyl 3-methyl-2-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]butanoate
CID 116969733
2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanedioic acid
CID 116868102
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-methoxybutan-2-one
CID 79819953
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-methoxypropan-2-amine
CID 79820516
3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one
CID 116551747
3-(4-tert-butyl-1,3-thiazol-2-yl)-2-hydroxypropanoic acid
CID 79819859
3-amino-N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylbutanamide
CID 120503773
5-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylpentan-2-amine
CID 79817319
1-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylpentan-2-amine
CID 79820663
2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]butanoic acid
CID 79817832
1-(4-tert-butyl-1,3-thiazol-2-yl)-N-ethyl-3-methoxy-4-methylpentan-2-amine
CID 116720237
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-ethyl-3-methoxypentan-2-ol
CID 116752722

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylbutanoate?
The IUPAC name of methyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylbutanoate (CID 79816963) is methyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylbutanoate is COC(=O)C(Cc1nc(C(C)(C)C)cs1)C(C)C.
What is the InChIKey of methyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylbutanoate?
The InChIKey is AEISPTACUBOJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-9(2)10(13(16)17-6)7-12-15-11(8-18-12)14(3,4)5/h8-10H,7H2,1-6H3.
What are the key properties of methyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylbutanoate?
methyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylbutanoate has a molecular weight of 269.41 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylbutanoate is sourced from PubChem (CID 79816963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).