6-[hydroxy-(5-methylthiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one

C13H11NO3S — CID 61089349

IUPAC6-[hydroxy-(5-methylthiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one
SMILESCc1ccc(C(O)c2ccc3[nH]c(=O)oc3c2)s1
InChIInChI=1S/C13H11NO3S/c1-7-2-5-11(18-7)12(15)8-3-4-9-10(6-8)17-13(16)14-9/h2-6,12,15H,1H3,(H,14,16)
InChIKeyKQZUHOICNWCZRB-UHFFFAOYSA-N
MW261.30 g/mol
LogP2.57
Rot. Bonds2

About 6-[hydroxy-(5-methylthiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one

6-[hydroxy-(5-methylthiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 61089349) has the molecular formula C13H11NO3S and a molecular weight of 261.30 g/mol. Its IUPAC name is 6-[hydroxy-(5-methylthiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[hydroxy-(5-methylthiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one
PubChem CID61089349
Molecular FormulaC13H11NO3S
Molecular Weight261.30 g/mol
Exact Mass261.05
IUPAC Name6-[hydroxy-(5-methylthiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one
SMILESCc1ccc(C(O)c2ccc3[nH]c(=O)oc3c2)s1
InChIInChI=1S/C13H11NO3S/c1-7-2-5-11(18-7)12(15)8-3-4-9-10(6-8)17-13(16)14-9/h2-6,12,15H,1H3,(H,14,16)
InChIKeyKQZUHOICNWCZRB-UHFFFAOYSA-N
XLogP2.57
TPSA66.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[hydroxy-(3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61089164
6-[(3-bromo-4-methylphenyl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one
CID 81475814
6-[hydroxy-(3-methylfuran-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 61089347
6-[hydroxy(pyridin-4-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 114996939
6-[(2-fluoro-3-methylphenyl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one
CID 81477930
6-[(2,6-difluorophenyl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one
CID 61089170
6-[amino-(4,5-dimethylthiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 65237791
6-[(4-ethoxyphenyl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one
CID 61087841
3-ethyl-6-[hydroxy-(5-methylthiophen-2-yl)methyl]-1,3-benzoxazol-2-one
CID 62299881
6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one
CID 116859829
6-(1-hydroxybutyl)-3H-1,3-benzoxazol-2-one
CID 61089511
6-(1-hydroxy-2-oxobutyl)-3H-1,3-benzoxazol-2-one
CID 116835871

Frequently Asked Questions

What is the IUPAC name of 6-[hydroxy-(5-methylthiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[hydroxy-(5-methylthiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one (CID 61089349) is 6-[hydroxy-(5-methylthiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[hydroxy-(5-methylthiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[hydroxy-(5-methylthiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one is Cc1ccc(C(O)c2ccc3[nH]c(=O)oc3c2)s1.
What is the InChIKey of 6-[hydroxy-(5-methylthiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is KQZUHOICNWCZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3S/c1-7-2-5-11(18-7)12(15)8-3-4-9-10(6-8)17-13(16)14-9/h2-6,12,15H,1H3,(H,14,16).
What are the key properties of 6-[hydroxy-(5-methylthiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one?
6-[hydroxy-(5-methylthiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 261.30 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[hydroxy-(5-methylthiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 61089349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).