butyl (E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate

C12H17NO2S — CID 46896254

IUPACbutyl (E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1sc(C)nc1C
InChIInChI=1S/C12H17NO2S/c1-4-5-8-15-12(14)7-6-11-9(2)13-10(3)16-11/h6-7H,4-5,8H2,1-3H3/b7-6+
InChIKeyAYHPPKBYRWYVIK-VOTSOKGWSA-N
MW239.34 g/mol
LogP3.12
Rot. Bonds5

About butyl (E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate

butyl (E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate (PubChem CID 46896254) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is butyl (E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate
PubChem CID46896254
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Namebutyl (E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1sc(C)nc1C
InChIInChI=1S/C12H17NO2S/c1-4-5-8-15-12(14)7-6-11-9(2)13-10(3)16-11/h6-7H,4-5,8H2,1-3H3/b7-6+
InChIKeyAYHPPKBYRWYVIK-VOTSOKGWSA-N
XLogP3.12
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-Dimethyl-1,3-thiazol-5-yl)-2-fluoroprop-2-enoic acid
CID 79726915
(E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluoroprop-2-enoic acid
CID 131480242
Ethyl 3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoate
CID 54002853
(2E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 55255567
3-(2,4-Dimethylthiazol-5-yl)propenoic acid
CID 66913187
ethyl (2E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoate
CID 70395124
methyl (E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate
CID 81605459
(E)-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 82425570
3-(2,4-Dimethylthiazol-5-yl)propenoic acid methyl ester
CID 86586335
(E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enal
CID 133616890
Methyl 3-(2-ethyl-4-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoate
CID 141037817
Ethyl 7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dienoate
CID 151030300

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate?
The IUPAC name of butyl (E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate (CID 46896254) is butyl (E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate.
What is the SMILES notation for butyl (E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate?
The canonical SMILES for butyl (E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate is CCCCOC(=O)/C=C/c1sc(C)nc1C.
What is the InChIKey of butyl (E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate?
The InChIKey is AYHPPKBYRWYVIK-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-4-5-8-15-12(14)7-6-11-9(2)13-10(3)16-11/h6-7H,4-5,8H2,1-3H3/b7-6+.
What are the key properties of butyl (E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate?
butyl (E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate has a molecular weight of 239.34 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate is sourced from PubChem (CID 46896254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).