6-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C12H10N2O3S — CID 116867442

IUPAC6-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3csc(CO)n3)cc2N1
InChIInChI=1S/C12H10N2O3S/c15-4-12-14-9(6-18-12)7-1-2-10-8(3-7)13-11(16)5-17-10/h1-3,6,15H,4-5H2,(H,13,16)
InChIKeyCMVZISLBMRJFFP-UHFFFAOYSA-N
MW262.29 g/mol
LogP1.63
Rot. Bonds2

About 6-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 116867442) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is 6-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID116867442
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC Name6-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3csc(CO)n3)cc2N1
InChIInChI=1S/C12H10N2O3S/c15-4-12-14-9(6-18-12)7-1-2-10-8(3-7)13-11(16)5-17-10/h1-3,6,15H,4-5H2,(H,13,16)
InChIKeyCMVZISLBMRJFFP-UHFFFAOYSA-N
XLogP1.63
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2-amino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 2061961
6-(2-chloro-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 116968112
6-(2-cyclopropyl-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 35618773
6-(2-thiophen-2-yl-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 7529130
3-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide
CID 20995327
6-[2-(2-methylpropylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 7529091
6-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 35618455
6-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2455762
(2R)-2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide
CID 1431352
(2S)-2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide
CID 1431353
6-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2468356
2-(2,4-difluorophenyl)-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]acetamide
CID 146021834

Frequently Asked Questions

What is the IUPAC name of 6-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 116867442) is 6-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(-c3csc(CO)n3)cc2N1.
What is the InChIKey of 6-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is CMVZISLBMRJFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3S/c15-4-12-14-9(6-18-12)7-1-2-10-8(3-7)13-11(16)5-17-10/h1-3,6,15H,4-5H2,(H,13,16).
What are the key properties of 6-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 262.29 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116867442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).