cyclohex-3-en-1-ylmethyl 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate

C15H16ClNO3S — CID 60527208

IUPACcyclohex-3-en-1-ylmethyl 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESO=C(OCC1CC=CCC1)C1CC(c2ccc(Cl)s2)=NO1
InChIInChI=1S/C15H16ClNO3S/c16-14-7-6-13(21-14)11-8-12(20-17-11)15(18)19-9-10-4-2-1-3-5-10/h1-2,6-7,10,12H,3-5,8-9H2
InChIKeyJYHJJWOGRNXTLF-UHFFFAOYSA-N
MW325.82 g/mol
LogP3.79
Rot. Bonds4

About cyclohex-3-en-1-ylmethyl 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate

cyclohex-3-en-1-ylmethyl 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 60527208) has the molecular formula C15H16ClNO3S and a molecular weight of 325.82 g/mol. Its IUPAC name is cyclohex-3-en-1-ylmethyl 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namecyclohex-3-en-1-ylmethyl 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID60527208
Molecular FormulaC15H16ClNO3S
Molecular Weight325.82 g/mol
Exact Mass325.05
IUPAC Namecyclohex-3-en-1-ylmethyl 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESO=C(OCC1CC=CCC1)C1CC(c2ccc(Cl)s2)=NO1
InChIInChI=1S/C15H16ClNO3S/c16-14-7-6-13(21-14)11-8-12(20-17-11)15(18)19-9-10-4-2-1-3-5-10/h1-2,6-7,10,12H,3-5,8-9H2
InChIKeyJYHJJWOGRNXTLF-UHFFFAOYSA-N
XLogP3.79
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chlorothiophen-2-yl)-N-[2-(cyclopropanecarbonylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 71939531
(4-acetamidophenyl) 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 60524248
(1-cyanoindolizin-2-yl)methyl 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 71887726
[2-(trifluoromethyl)phenyl] 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 60526672
3-(5-chlorothiophen-2-yl)-N-prop-2-ynyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 47301490
(4-benzamidophenyl) 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 60526495
3-(5-chlorothiophen-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51088784
3-(5-chlorothiophen-2-yl)-N-(1-methylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 47061847
(5R)-3-(5-chlorothiophen-2-yl)-N-(1,3-thiazol-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 94191507
[(1S)-cyclohex-3-en-1-yl]methyl (1S)-cyclohex-3-ene-1-carboxylate
CID 51381222
N-(4-acetylphenyl)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 60527538
(5S)-N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 95653680

Frequently Asked Questions

What is the IUPAC name of cyclohex-3-en-1-ylmethyl 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of cyclohex-3-en-1-ylmethyl 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 60527208) is cyclohex-3-en-1-ylmethyl 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for cyclohex-3-en-1-ylmethyl 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for cyclohex-3-en-1-ylmethyl 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate is O=C(OCC1CC=CCC1)C1CC(c2ccc(Cl)s2)=NO1.
What is the InChIKey of cyclohex-3-en-1-ylmethyl 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is JYHJJWOGRNXTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3S/c16-14-7-6-13(21-14)11-8-12(20-17-11)15(18)19-9-10-4-2-1-3-5-10/h1-2,6-7,10,12H,3-5,8-9H2.
What are the key properties of cyclohex-3-en-1-ylmethyl 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
cyclohex-3-en-1-ylmethyl 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 325.82 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-3-en-1-ylmethyl 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 60527208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).