methyl 2-(phenylsulfanylmethyl)-1,3-benzoxazole-5-carboxylate

C16H13NO3S — CID 11220280

IUPACmethyl 2-(phenylsulfanylmethyl)-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(CSc3ccccc3)nc2c1
InChIInChI=1S/C16H13NO3S/c1-19-16(18)11-7-8-14-13(9-11)17-15(20-14)10-21-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyOGSWQBJLJSWOBU-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.91
Rot. Bonds4

About methyl 2-(phenylsulfanylmethyl)-1,3-benzoxazole-5-carboxylate

methyl 2-(phenylsulfanylmethyl)-1,3-benzoxazole-5-carboxylate (PubChem CID 11220280) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is methyl 2-(phenylsulfanylmethyl)-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(phenylsulfanylmethyl)-1,3-benzoxazole-5-carboxylate
PubChem CID11220280
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Namemethyl 2-(phenylsulfanylmethyl)-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(CSc3ccccc3)nc2c1
InChIInChI=1S/C16H13NO3S/c1-19-16(18)11-7-8-14-13(9-11)17-15(20-14)10-21-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyOGSWQBJLJSWOBU-UHFFFAOYSA-N
XLogP3.91
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(phenylsulfanylmethyl)-1,3-benzoxazole-5-carboxylate?
The IUPAC name of methyl 2-(phenylsulfanylmethyl)-1,3-benzoxazole-5-carboxylate (CID 11220280) is methyl 2-(phenylsulfanylmethyl)-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 2-(phenylsulfanylmethyl)-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 2-(phenylsulfanylmethyl)-1,3-benzoxazole-5-carboxylate is COC(=O)c1ccc2oc(CSc3ccccc3)nc2c1.
What is the InChIKey of methyl 2-(phenylsulfanylmethyl)-1,3-benzoxazole-5-carboxylate?
The InChIKey is OGSWQBJLJSWOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-19-16(18)11-7-8-14-13(9-11)17-15(20-14)10-21-12-5-3-2-4-6-12/h2-9H,10H2,1H3.
What are the key properties of methyl 2-(phenylsulfanylmethyl)-1,3-benzoxazole-5-carboxylate?
methyl 2-(phenylsulfanylmethyl)-1,3-benzoxazole-5-carboxylate has a molecular weight of 299.35 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(phenylsulfanylmethyl)-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 11220280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).