ethyl 4-methyl-5-[(5-methyl-1,3-thiazol-2-yl)methyl]hex-5-enoate

C14H21NO2S — CID 10869251

IUPACethyl 4-methyl-5-[(5-methyl-1,3-thiazol-2-yl)methyl]hex-5-enoate
SMILESC=C(Cc1ncc(C)s1)C(C)CCC(=O)OCC
InChIInChI=1S/C14H21NO2S/c1-5-17-14(16)7-6-10(2)11(3)8-13-15-9-12(4)18-13/h9-10H,3,5-8H2,1-2,4H3
InChIKeyCBDGGODNXQNIRQ-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.53
Rot. Bonds7

About ethyl 4-methyl-5-[(5-methyl-1,3-thiazol-2-yl)methyl]hex-5-enoate

ethyl 4-methyl-5-[(5-methyl-1,3-thiazol-2-yl)methyl]hex-5-enoate (PubChem CID 10869251) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is ethyl 4-methyl-5-[(5-methyl-1,3-thiazol-2-yl)methyl]hex-5-enoate.

Molecular Properties

Compound Nameethyl 4-methyl-5-[(5-methyl-1,3-thiazol-2-yl)methyl]hex-5-enoate
PubChem CID10869251
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Nameethyl 4-methyl-5-[(5-methyl-1,3-thiazol-2-yl)methyl]hex-5-enoate
SMILESC=C(Cc1ncc(C)s1)C(C)CCC(=O)OCC
InChIInChI=1S/C14H21NO2S/c1-5-17-14(16)7-6-10(2)11(3)8-13-15-9-12(4)18-13/h9-10H,3,5-8H2,1-2,4H3
InChIKeyCBDGGODNXQNIRQ-UHFFFAOYSA-N
XLogP3.53
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Ethyl-4-(1,3-thiazol-5-ylmethyl)oxolan-2-one
CID 19987441
Ethyl 2-propyl-5-thiazole-pentanoate
CID 20369849
2-Propyl-5-thiazole-pentanoic acid
CID 21405587
Propyl 4-methyl-3-(5-propan-2-yl-1,3-thiazol-2-yl)pentanoate
CID 70669302
Ethyl trans-4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]cyclohexanecarboxylate
CID 86720192
tert-butyl (6S)-6-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-2-methylideneheptanoate
CID 89377471
Ethyl 2-(1,3-thiazol-5-yl)cyclopropane-1-carboxylate
CID 89514976
trans-Ethyl 2-(thiazol-5-yl)cyclopropanecarboxylate
CID 89514977
trans-ethyl (1S,2S)-2-(1,3-thiazol-5-yl)cyclopropane-1-carboxylate
CID 90395357
Ethyl 2-[4-(1,3-thiazol-2-yl)cyclohex-3-en-1-yl]acetate
CID 118561990
Ethyl 2-[4-(1,3-thiazol-5-yl)cyclohexyl]acetate
CID 121319526
Ethyl 3-(2-methyl-1,3-thiazol-5-yl)butanoate
CID 123746488

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-5-[(5-methyl-1,3-thiazol-2-yl)methyl]hex-5-enoate?
The IUPAC name of ethyl 4-methyl-5-[(5-methyl-1,3-thiazol-2-yl)methyl]hex-5-enoate (CID 10869251) is ethyl 4-methyl-5-[(5-methyl-1,3-thiazol-2-yl)methyl]hex-5-enoate.
What is the SMILES notation for ethyl 4-methyl-5-[(5-methyl-1,3-thiazol-2-yl)methyl]hex-5-enoate?
The canonical SMILES for ethyl 4-methyl-5-[(5-methyl-1,3-thiazol-2-yl)methyl]hex-5-enoate is C=C(Cc1ncc(C)s1)C(C)CCC(=O)OCC.
What is the InChIKey of ethyl 4-methyl-5-[(5-methyl-1,3-thiazol-2-yl)methyl]hex-5-enoate?
The InChIKey is CBDGGODNXQNIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-5-17-14(16)7-6-10(2)11(3)8-13-15-9-12(4)18-13/h9-10H,3,5-8H2,1-2,4H3.
What are the key properties of ethyl 4-methyl-5-[(5-methyl-1,3-thiazol-2-yl)methyl]hex-5-enoate?
ethyl 4-methyl-5-[(5-methyl-1,3-thiazol-2-yl)methyl]hex-5-enoate has a molecular weight of 267.39 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-5-[(5-methyl-1,3-thiazol-2-yl)methyl]hex-5-enoate is sourced from PubChem (CID 10869251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).