benzyl 5-[5-(chloromethyl)thiophen-2-yl]-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate

C17H16ClNO3S — CID 139762809

IUPACbenzyl 5-[5-(chloromethyl)thiophen-2-yl]-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCC1=NC(C(=O)OCc2ccccc2)C(c2ccc(CCl)s2)O1
InChIInChI=1S/C17H16ClNO3S/c1-11-19-15(16(22-11)14-8-7-13(9-18)23-14)17(20)21-10-12-5-3-2-4-6-12/h2-8,15-16H,9-10H2,1H3
InChIKeyCGOYXOOJSQVCNQ-UHFFFAOYSA-N
MW349.84 g/mol
LogP4.09
Rot. Bonds5

About benzyl 5-[5-(chloromethyl)thiophen-2-yl]-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate

benzyl 5-[5-(chloromethyl)thiophen-2-yl]-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 139762809) has the molecular formula C17H16ClNO3S and a molecular weight of 349.84 g/mol. Its IUPAC name is benzyl 5-[5-(chloromethyl)thiophen-2-yl]-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[5-(chloromethyl)thiophen-2-yl]-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID139762809
Molecular FormulaC17H16ClNO3S
Molecular Weight349.84 g/mol
Exact Mass349.05
IUPAC Namebenzyl 5-[5-(chloromethyl)thiophen-2-yl]-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCC1=NC(C(=O)OCc2ccccc2)C(c2ccc(CCl)s2)O1
InChIInChI=1S/C17H16ClNO3S/c1-11-19-15(16(22-11)14-8-7-13(9-18)23-14)17(20)21-10-12-5-3-2-4-6-12/h2-8,15-16H,9-10H2,1H3
InChIKeyCGOYXOOJSQVCNQ-UHFFFAOYSA-N
XLogP4.09
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 5-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 54210680
benzyl 3-methyl-2H-azirine-2-carboxylate
CID 121219236
benzyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate;methane
CID 157346143
methyl (4S,5R)-5-(5-methylthiophen-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 139762865
ethyl 5-(5-ethylfuran-2-yl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 139762775
benzyl 4,5-dimethyl-1,3-oxazole-2-carboxylate
CID 134511513
benzyl 2-chloroacetate
CID 8786
benzyl 5-(5-bromo-1-methylpyrrol-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 139762765
benzyl 5-methyl-1,3,4-thiadiazole-2-carboxylate
CID 126672044
benzyl 1,3-dioxole-2-carboxylate
CID 91151024
benzyl 1,3-dithiane-2-carboxylate
CID 21464099
dibenzyl 1,3,4-oxadiazolidine-2,5-dicarboxylate
CID 166712789

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[5-(chloromethyl)thiophen-2-yl]-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of benzyl 5-[5-(chloromethyl)thiophen-2-yl]-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 139762809) is benzyl 5-[5-(chloromethyl)thiophen-2-yl]-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for benzyl 5-[5-(chloromethyl)thiophen-2-yl]-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for benzyl 5-[5-(chloromethyl)thiophen-2-yl]-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate is CC1=NC(C(=O)OCc2ccccc2)C(c2ccc(CCl)s2)O1.
What is the InChIKey of benzyl 5-[5-(chloromethyl)thiophen-2-yl]-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is CGOYXOOJSQVCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3S/c1-11-19-15(16(22-11)14-8-7-13(9-18)23-14)17(20)21-10-12-5-3-2-4-6-12/h2-8,15-16H,9-10H2,1H3.
What are the key properties of benzyl 5-[5-(chloromethyl)thiophen-2-yl]-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
benzyl 5-[5-(chloromethyl)thiophen-2-yl]-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 349.84 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[5-(chloromethyl)thiophen-2-yl]-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 139762809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).