(6S)-6-(5-methylthiophen-2-yl)-6,7-dihydro-5H-1,2-benzoxazol-4-one

C12H11NO2S — CID 97183811

IUPAC(6S)-6-(5-methylthiophen-2-yl)-6,7-dihydro-5H-1,2-benzoxazol-4-one
SMILESCc1ccc([C@@H]2CC(=O)c3cnoc3C2)s1
InChIInChI=1S/C12H11NO2S/c1-7-2-3-12(16-7)8-4-10(14)9-6-13-15-11(9)5-8/h2-3,6,8H,4-5H2,1H3/t8-/m1/s1
InChIKeyUHRQLWAGKOUROW-MRVPVSSYSA-N
MW233.29 g/mol
LogP2.96
Rot. Bonds1

About (6S)-6-(5-methylthiophen-2-yl)-6,7-dihydro-5H-1,2-benzoxazol-4-one

(6S)-6-(5-methylthiophen-2-yl)-6,7-dihydro-5H-1,2-benzoxazol-4-one (PubChem CID 97183811) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is (6S)-6-(5-methylthiophen-2-yl)-6,7-dihydro-5H-1,2-benzoxazol-4-one.

Molecular Properties

Compound Name(6S)-6-(5-methylthiophen-2-yl)-6,7-dihydro-5H-1,2-benzoxazol-4-one
PubChem CID97183811
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name(6S)-6-(5-methylthiophen-2-yl)-6,7-dihydro-5H-1,2-benzoxazol-4-one
SMILESCc1ccc([C@@H]2CC(=O)c3cnoc3C2)s1
InChIInChI=1S/C12H11NO2S/c1-7-2-3-12(16-7)8-4-10(14)9-6-13-15-11(9)5-8/h2-3,6,8H,4-5H2,1H3/t8-/m1/s1
InChIKeyUHRQLWAGKOUROW-MRVPVSSYSA-N
XLogP2.96
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-Cyclopropyl-1,2-oxazol-4-yl)-[4-(trifluoromethyl)phenyl]methanone;thiophene
CID 174281977
(5-Cyclopropyl-1,2-oxazol-4-yl)-(3-methylthiophen-2-yl)methanone
CID 18996910
8-Ethyl-6-methyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole
CID 59088920
(5-Cyclopropyl-1,2-oxazol-4-yl)-[2-[2-(2-methylthiophen-3-yl)ethyl]phenyl]methanone
CID 67717874
Cyclopropyl-[5-(4-methylthiophen-2-yl)-1,2-oxazol-4-yl]methanone
CID 67779037
Thieno[3,2-f][1,2]benzoxazole-4,8-dione
CID 176121740
6,6-dimethyl-3-(2-thienylcarbonyl)-6,7-dihydro-1,2-benzisoxazol-4(5H)-one
CID 2753801
6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 13141365
8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carbothioic S-acid
CID 22132971
6-(5-methyl-2-thienyl)-6,7-dihydro-1,2-benzisoxazol-4(5H)-one
CID 71668753
1-(5-Thiophen-2-yl-1,2-oxazol-4-yl)ethanone
CID 82281607
(5-Methyl-1,2-oxazol-4-yl)-thiophen-2-ylmethanone
CID 82281608

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(5-methylthiophen-2-yl)-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The IUPAC name of (6S)-6-(5-methylthiophen-2-yl)-6,7-dihydro-5H-1,2-benzoxazol-4-one (CID 97183811) is (6S)-6-(5-methylthiophen-2-yl)-6,7-dihydro-5H-1,2-benzoxazol-4-one.
What is the SMILES notation for (6S)-6-(5-methylthiophen-2-yl)-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The canonical SMILES for (6S)-6-(5-methylthiophen-2-yl)-6,7-dihydro-5H-1,2-benzoxazol-4-one is Cc1ccc([C@@H]2CC(=O)c3cnoc3C2)s1.
What is the InChIKey of (6S)-6-(5-methylthiophen-2-yl)-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The InChIKey is UHRQLWAGKOUROW-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-7-2-3-12(16-7)8-4-10(14)9-6-13-15-11(9)5-8/h2-3,6,8H,4-5H2,1H3/t8-/m1/s1.
What are the key properties of (6S)-6-(5-methylthiophen-2-yl)-6,7-dihydro-5H-1,2-benzoxazol-4-one?
(6S)-6-(5-methylthiophen-2-yl)-6,7-dihydro-5H-1,2-benzoxazol-4-one has a molecular weight of 233.29 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(5-methylthiophen-2-yl)-6,7-dihydro-5H-1,2-benzoxazol-4-one is sourced from PubChem (CID 97183811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).