butyl 2-(2-propan-2-yl-1,3-thiazol-4-yl)acetate

C12H19NO2S — CID 91012752

IUPACbutyl 2-(2-propan-2-yl-1,3-thiazol-4-yl)acetate
SMILESCCCCOC(=O)Cc1csc(C(C)C)n1
InChIInChI=1S/C12H19NO2S/c1-4-5-6-15-11(14)7-10-8-16-12(13-10)9(2)3/h8-9H,4-7H2,1-3H3
InChIKeyJGTLTCPORROLOI-UHFFFAOYSA-N
MW241.36 g/mol
LogP3.15
Rot. Bonds6

About butyl 2-(2-propan-2-yl-1,3-thiazol-4-yl)acetate

butyl 2-(2-propan-2-yl-1,3-thiazol-4-yl)acetate (PubChem CID 91012752) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is butyl 2-(2-propan-2-yl-1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(2-propan-2-yl-1,3-thiazol-4-yl)acetate
PubChem CID91012752
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Namebutyl 2-(2-propan-2-yl-1,3-thiazol-4-yl)acetate
SMILESCCCCOC(=O)Cc1csc(C(C)C)n1
InChIInChI=1S/C12H19NO2S/c1-4-5-6-15-11(14)7-10-8-16-12(13-10)9(2)3/h8-9H,4-7H2,1-3H3
InChIKeyJGTLTCPORROLOI-UHFFFAOYSA-N
XLogP3.15
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(4-methyl-1,3-thiazol-2-yl)acetate
CID 574575
(2-Methyl-1,3-thiazol-4-yl)acetic acid
CID 854632
Methyl 2-(4-methyl-1,3-thiazol-2-yl)acetate
CID 7130900
Ethyl 2-(2-bromo-1,3-thiazol-4-yl)acetate
CID 53428667
Ethyl 2-[2-(carbamoyl(hydroxyimino)methyl)-1,3-thiazol-4-yl]acetate
CID 135415515
Ethyl 2-(1,3-thiazol-4-yl)acetate
CID 4737345
2-(2-(Propan-2-yl)-1,3-thiazol-4-yl)acetic acid
CID 18758903
2-(2-Tert-butyl-1,3-thiazol-4-yl)acetic acid
CID 43142314
Tert-butyl 2-(4-methyl-1,3-thiazol-2-yl)acetate
CID 45792271
Ethyl 2-(4-cyclopropyl-1,3-thiazol-2-yl)acetate
CID 63906718
2-(2-Butyl-1,3-thiazol-4-yl)acetic acid
CID 79001916
Ethyl [2-(2-amino-2-oxoethyl)-1,3-thiazol-4-yl]acetate
CID 853510

Frequently Asked Questions

What is the IUPAC name of butyl 2-(2-propan-2-yl-1,3-thiazol-4-yl)acetate?
The IUPAC name of butyl 2-(2-propan-2-yl-1,3-thiazol-4-yl)acetate (CID 91012752) is butyl 2-(2-propan-2-yl-1,3-thiazol-4-yl)acetate.
What is the SMILES notation for butyl 2-(2-propan-2-yl-1,3-thiazol-4-yl)acetate?
The canonical SMILES for butyl 2-(2-propan-2-yl-1,3-thiazol-4-yl)acetate is CCCCOC(=O)Cc1csc(C(C)C)n1.
What is the InChIKey of butyl 2-(2-propan-2-yl-1,3-thiazol-4-yl)acetate?
The InChIKey is JGTLTCPORROLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-4-5-6-15-11(14)7-10-8-16-12(13-10)9(2)3/h8-9H,4-7H2,1-3H3.
What are the key properties of butyl 2-(2-propan-2-yl-1,3-thiazol-4-yl)acetate?
butyl 2-(2-propan-2-yl-1,3-thiazol-4-yl)acetate has a molecular weight of 241.36 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-propan-2-yl-1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 91012752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).