methyl 4-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate

C16H13NO3S — CID 977836

IUPACmethyl 4-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
SMILESCOC(=O)c1ccc(CSc2nc3ccccc3o2)cc1
InChIInChI=1S/C16H13NO3S/c1-19-15(18)12-8-6-11(7-9-12)10-21-16-17-13-4-2-3-5-14(13)20-16/h2-9H,10H2,1H3
InChIKeyGIZBVPAOYYGNLE-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.91
Rot. Bonds4

About methyl 4-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate

methyl 4-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate (PubChem CID 977836) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is methyl 4-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
PubChem CID977836
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Namemethyl 4-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
SMILESCOC(=O)c1ccc(CSc2nc3ccccc3o2)cc1
InChIInChI=1S/C16H13NO3S/c1-19-15(18)12-8-6-11(7-9-12)10-21-16-17-13-4-2-3-5-14(13)20-16/h2-9H,10H2,1H3
InChIKeyGIZBVPAOYYGNLE-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 4-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate?
The IUPAC name of methyl 4-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate (CID 977836) is methyl 4-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate.
What is the SMILES notation for methyl 4-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate?
The canonical SMILES for methyl 4-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate is COC(=O)c1ccc(CSc2nc3ccccc3o2)cc1.
What is the InChIKey of methyl 4-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate?
The InChIKey is GIZBVPAOYYGNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-19-15(18)12-8-6-11(7-9-12)10-21-16-17-13-4-2-3-5-14(13)20-16/h2-9H,10H2,1H3.
What are the key properties of methyl 4-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate?
methyl 4-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate 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 4-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 977836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).