methyl 2-[acetyloxy(cyclopropyl)methyl]-5-propan-2-yl-1,3-thiazole-4-carboxylate

C14H19NO4S — CID 135000172

IUPACmethyl 2-[acetyloxy(cyclopropyl)methyl]-5-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C(OC(C)=O)C2CC2)sc1C(C)C
InChIInChI=1S/C14H19NO4S/c1-7(2)12-10(14(17)18-4)15-13(20-12)11(9-5-6-9)19-8(3)16/h7,9,11H,5-6H2,1-4H3
InChIKeyAKOZPOUVLOFMES-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.07
Rot. Bonds5

About methyl 2-[acetyloxy(cyclopropyl)methyl]-5-propan-2-yl-1,3-thiazole-4-carboxylate

methyl 2-[acetyloxy(cyclopropyl)methyl]-5-propan-2-yl-1,3-thiazole-4-carboxylate (PubChem CID 135000172) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl 2-[acetyloxy(cyclopropyl)methyl]-5-propan-2-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[acetyloxy(cyclopropyl)methyl]-5-propan-2-yl-1,3-thiazole-4-carboxylate
PubChem CID135000172
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Namemethyl 2-[acetyloxy(cyclopropyl)methyl]-5-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C(OC(C)=O)C2CC2)sc1C(C)C
InChIInChI=1S/C14H19NO4S/c1-7(2)12-10(14(17)18-4)15-13(20-12)11(9-5-6-9)19-8(3)16/h7,9,11H,5-6H2,1-4H3
InChIKeyAKOZPOUVLOFMES-UHFFFAOYSA-N
XLogP3.07
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 5-isopropylthiazole-4-carboxylate
CID 13015587
Ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate
CID 50998908
ethyl 5-[(2S)-4-methoxybutan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 173755512
Methyl 5-acetyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-4-carboxylate
CID 106696544
Methyl 5-acetyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate
CID 106696570
Methyl 5-acetyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate
CID 106696596
Ethyl 5-acetyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate
CID 107376357
Ethyl 5-acetyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate
CID 107376534
Ethyl 5-acetyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazole-4-carboxylate
CID 107376551
Methyl 5-acetyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazole-4-carboxylate
CID 113866006
Methyl 5-ethyl-2-methylthiazole-4-carboxylate
CID 4275287
Methyl 2-bromo-5-isopropylthiazole-4-carboxylate
CID 9878433

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyloxy(cyclopropyl)methyl]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[acetyloxy(cyclopropyl)methyl]-5-propan-2-yl-1,3-thiazole-4-carboxylate (CID 135000172) is methyl 2-[acetyloxy(cyclopropyl)methyl]-5-propan-2-yl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[acetyloxy(cyclopropyl)methyl]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[acetyloxy(cyclopropyl)methyl]-5-propan-2-yl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(C(OC(C)=O)C2CC2)sc1C(C)C.
What is the InChIKey of methyl 2-[acetyloxy(cyclopropyl)methyl]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The InChIKey is AKOZPOUVLOFMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-7(2)12-10(14(17)18-4)15-13(20-12)11(9-5-6-9)19-8(3)16/h7,9,11H,5-6H2,1-4H3.
What are the key properties of methyl 2-[acetyloxy(cyclopropyl)methyl]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
methyl 2-[acetyloxy(cyclopropyl)methyl]-5-propan-2-yl-1,3-thiazole-4-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyloxy(cyclopropyl)methyl]-5-propan-2-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 135000172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).