ethyl 4-(4-methylidenecyclohepta-1,6-dien-1-yl)-1,3-thiazole-2-carboxylate

C14H15NO2S — CID 148986358

IUPACethyl 4-(4-methylidenecyclohepta-1,6-dien-1-yl)-1,3-thiazole-2-carboxylate
SMILESC=C1CC=CC(c2csc(C(=O)OCC)n2)=CC1
InChIInChI=1S/C14H15NO2S/c1-3-17-14(16)13-15-12(9-18-13)11-6-4-5-10(2)7-8-11/h4,6,8-9H,2-3,5,7H2,1H3
InChIKeyPWTBOZDNLBELKK-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.61
Rot. Bonds3

About ethyl 4-(4-methylidenecyclohepta-1,6-dien-1-yl)-1,3-thiazole-2-carboxylate

ethyl 4-(4-methylidenecyclohepta-1,6-dien-1-yl)-1,3-thiazole-2-carboxylate (PubChem CID 148986358) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is ethyl 4-(4-methylidenecyclohepta-1,6-dien-1-yl)-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methylidenecyclohepta-1,6-dien-1-yl)-1,3-thiazole-2-carboxylate
PubChem CID148986358
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Nameethyl 4-(4-methylidenecyclohepta-1,6-dien-1-yl)-1,3-thiazole-2-carboxylate
SMILESC=C1CC=CC(c2csc(C(=O)OCC)n2)=CC1
InChIInChI=1S/C14H15NO2S/c1-3-17-14(16)13-15-12(9-18-13)11-6-4-5-10(2)7-8-11/h4,6,8-9H,2-3,5,7H2,1H3
InChIKeyPWTBOZDNLBELKK-UHFFFAOYSA-N
XLogP3.61
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.61
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

ethyl 4-(4-hydroxyphenyl)-1,3-thiazole-2-carboxylate
CID 175364490
ethyl 4-(3-methylthiophen-2-yl)-1,3-thiazole-2-carboxylate
CID 63992032
ethyl 4-thiophen-2-yl-1,3-thiazole-2-carboxylate
CID 22009789
ethyl 4-propyl-1,3-thiazole-2-carboxylate
CID 62042144
ethyl 4-(3,4-dichlorophenyl)-1,3-thiazole-2-carboxylate
CID 46242291
ethyl 4-pyridin-3-yl-1,3-thiazole-2-carboxylate;hydrobromide
CID 71756591
ethyl 4-tert-butyl-1,3-thiazole-2-carboxylate
CID 21075145
ethyl 4-(dihydroxymethyl)-1,3-thiazole-2-carboxylate
CID 126661518
ethyl 4-(cyclopent-3-en-1-ylcarbamoyl)-1,3-thiazole-2-carboxylate
CID 116698257
ethane;ethyl 4-propan-2-yl-1,3-thiazole-2-carboxylate
CID 143401318
ethyl 4-(propan-2-yloxymethyl)-1,3-thiazole-2-carboxylate
CID 121302206
ethyl 3-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propanoate;ethyl 4-phenyl-1,3-thiazole-2-carboxylate
CID 161224499

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylidenecyclohepta-1,6-dien-1-yl)-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-(4-methylidenecyclohepta-1,6-dien-1-yl)-1,3-thiazole-2-carboxylate (CID 148986358) is ethyl 4-(4-methylidenecyclohepta-1,6-dien-1-yl)-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-methylidenecyclohepta-1,6-dien-1-yl)-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-(4-methylidenecyclohepta-1,6-dien-1-yl)-1,3-thiazole-2-carboxylate is C=C1CC=CC(c2csc(C(=O)OCC)n2)=CC1.
What is the InChIKey of ethyl 4-(4-methylidenecyclohepta-1,6-dien-1-yl)-1,3-thiazole-2-carboxylate?
The InChIKey is PWTBOZDNLBELKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-3-17-14(16)13-15-12(9-18-13)11-6-4-5-10(2)7-8-11/h4,6,8-9H,2-3,5,7H2,1H3.
What are the key properties of ethyl 4-(4-methylidenecyclohepta-1,6-dien-1-yl)-1,3-thiazole-2-carboxylate?
ethyl 4-(4-methylidenecyclohepta-1,6-dien-1-yl)-1,3-thiazole-2-carboxylate has a molecular weight of 261.35 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylidenecyclohepta-1,6-dien-1-yl)-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 148986358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).