methyl 3-(2-ethyl-4-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoate

C12H17NO2S — CID 141037817

IUPACmethyl 3-(2-ethyl-4-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoate
SMILESCCc1nc(C(C)C)c(C=CC(=O)OC)s1
InChIInChI=1S/C12H17NO2S/c1-5-10-13-12(8(2)3)9(16-10)6-7-11(14)15-4/h6-8H,5H2,1-4H3
InChIKeyCIVDXVAQAPRLCM-UHFFFAOYSA-N
MW239.34 g/mol
LogP3.02
Rot. Bonds4

About methyl 3-(2-ethyl-4-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoate

methyl 3-(2-ethyl-4-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoate (PubChem CID 141037817) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is methyl 3-(2-ethyl-4-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(2-ethyl-4-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoate
PubChem CID141037817
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Namemethyl 3-(2-ethyl-4-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoate
SMILESCCc1nc(C(C)C)c(C=CC(=O)OC)s1
InChIInChI=1S/C12H17NO2S/c1-5-10-13-12(8(2)3)9(16-10)6-7-11(14)15-4/h6-8H,5H2,1-4H3
InChIKeyCIVDXVAQAPRLCM-UHFFFAOYSA-N
XLogP3.02
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
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
Methyl 3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)prop-2-enoate
CID 174402791
(E)-3-(2-chloro-4-ethyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 175000271
3-(5-Ethyl-2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
CID 175507887
butyl (E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate
CID 46896254
(E)-3-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 82425629
(E)-3-[2-(2-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82425687
(E)-3-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82426565

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-ethyl-4-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoate?
The IUPAC name of methyl 3-(2-ethyl-4-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoate (CID 141037817) is methyl 3-(2-ethyl-4-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(2-ethyl-4-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(2-ethyl-4-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoate is CCc1nc(C(C)C)c(C=CC(=O)OC)s1.
What is the InChIKey of methyl 3-(2-ethyl-4-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoate?
The InChIKey is CIVDXVAQAPRLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-5-10-13-12(8(2)3)9(16-10)6-7-11(14)15-4/h6-8H,5H2,1-4H3.
What are the key properties of methyl 3-(2-ethyl-4-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoate?
methyl 3-(2-ethyl-4-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoate has a molecular weight of 239.34 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-ethyl-4-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoate is sourced from PubChem (CID 141037817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).