methyl 3-methyl-2-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]butanoate

C14H23NO2S — CID 116969733

IUPACmethyl 3-methyl-2-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]butanoate
SMILESCOC(=O)C(Cc1nc(CC(C)C)cs1)C(C)C
InChIInChI=1S/C14H23NO2S/c1-9(2)6-11-8-18-13(15-11)7-12(10(3)4)14(16)17-5/h8-10,12H,6-7H2,1-5H3
InChIKeyGZZKRQJJXGPHLG-UHFFFAOYSA-N
MW269.41 g/mol
LogP3.33
Rot. Bonds6

About methyl 3-methyl-2-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]butanoate

methyl 3-methyl-2-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]butanoate (PubChem CID 116969733) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is methyl 3-methyl-2-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]butanoate
PubChem CID116969733
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Namemethyl 3-methyl-2-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]butanoate
SMILESCOC(=O)C(Cc1nc(CC(C)C)cs1)C(C)C
InChIInChI=1S/C14H23NO2S/c1-9(2)6-11-8-18-13(15-11)7-12(10(3)4)14(16)17-5/h8-10,12H,6-7H2,1-5H3
InChIKeyGZZKRQJJXGPHLG-UHFFFAOYSA-N
XLogP3.33
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylbutanoate
CID 79816963
methyl 2,2-dimethyl-3-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propanoate
CID 116969019
3-methyl-2-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]butan-1-amine
CID 116969696
2-methyl-3-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propan-1-amine
CID 116965082
2-[4-(2-methylpropyl)-1,3-thiazol-2-yl]ethanimidamide
CID 149175653
2,2-dimethyl-3-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propan-1-amine
CID 116965203
3-methoxy-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxopropanoic acid
CID 103973317
ethane;4-(2-methylpropyl)-1,3-thiazol-2-amine
CID 142312130
methyl 2-(1-benzothiophen-3-ylmethyl)-3-methylbutanoate
CID 116931459
methyl (2R)-2-benzyl-3-methylbutanoate
CID 59852467
4-(2-methylpropyl)-2-undecyl-1,3-thiazole
CID 122184889
methyl 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70088202

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]butanoate?
The IUPAC name of methyl 3-methyl-2-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]butanoate (CID 116969733) is methyl 3-methyl-2-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]butanoate?
The canonical SMILES for methyl 3-methyl-2-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]butanoate is COC(=O)C(Cc1nc(CC(C)C)cs1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]butanoate?
The InChIKey is GZZKRQJJXGPHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-9(2)6-11-8-18-13(15-11)7-12(10(3)4)14(16)17-5/h8-10,12H,6-7H2,1-5H3.
What are the key properties of methyl 3-methyl-2-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]butanoate?
methyl 3-methyl-2-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]butanoate has a molecular weight of 269.41 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]butanoate is sourced from PubChem (CID 116969733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).