dimethyl 3-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C17H18N2O6S — CID 168632382

IUPACdimethyl 3-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCCSc1nc2ccc(N3COCC(C(=O)OC)=C3C(=O)OC)cc2o1
InChIInChI=1S/C17H18N2O6S/c1-4-26-17-18-12-6-5-10(7-13(12)25-17)19-9-24-8-11(15(20)22-2)14(19)16(21)23-3/h5-7H,4,8-9H2,1-3H3
InChIKeyIXSUDVYTBRGPFK-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.33
Rot. Bonds5

About dimethyl 3-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168632382) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is dimethyl 3-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168632382
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Namedimethyl 3-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCCSc1nc2ccc(N3COCC(C(=O)OC)=C3C(=O)OC)cc2o1
InChIInChI=1S/C17H18N2O6S/c1-4-26-17-18-12-6-5-10(7-13(12)25-17)19-9-24-8-11(15(20)22-2)14(19)16(21)23-3/h5-7H,4,8-9H2,1-3H3
InChIKeyIXSUDVYTBRGPFK-UHFFFAOYSA-N
XLogP2.33
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze dimethyl 3-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

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Related Compounds

dimethyl 3-(4-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 102280773
dimethyl 3-(3-chloroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635201
dimethyl 3-(2-oxo-1,3-dihydroinden-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635496
dimethyl 3-(4-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600765
dimethyl 3-(4-chloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631595
dimethyl 3-(4-ethylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632874
dimethyl 3-[3-(3-methoxycarbonylphenyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635166
dimethyl 3-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634019
dimethyl 3-(3-ethoxycarbonyl-4-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631851
dimethyl 3-(1-methyl-2-phenylbenzimidazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634761
dimethyl 3-[3-(5-amino-1,3-benzoxazol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634726
dimethyl 3-(4-hydroxy-3-propan-2-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635545

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168632382) is dimethyl 3-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is CCSc1nc2ccc(N3COCC(C(=O)OC)=C3C(=O)OC)cc2o1.
What is the InChIKey of dimethyl 3-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is IXSUDVYTBRGPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-4-26-17-18-12-6-5-10(7-13(12)25-17)19-9-24-8-11(15(20)22-2)14(19)16(21)23-3/h5-7H,4,8-9H2,1-3H3.
What are the key properties of dimethyl 3-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 378.41 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168632382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).