4-[(2R)-2,3-dihydroxypropyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one

C15H16N2O4S — CID 28696030

IUPAC4-[(2R)-2,3-dihydroxypropyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
SMILESCc1nc(-c2ccc3c(c2)N(C[C@@H](O)CO)C(=O)CO3)cs1
InChIInChI=1S/C15H16N2O4S/c1-9-16-12(8-22-9)10-2-3-14-13(4-10)17(5-11(19)6-18)15(20)7-21-14/h2-4,8,11,18-19H,5-7H2,1H3/t11-/m1/s1
InChIKeyWEXASAOWTPPKPJ-LLVKDONJSA-N
MW320.37 g/mol
LogP1.20
Rot. Bonds4

About 4-[(2R)-2,3-dihydroxypropyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one

4-[(2R)-2,3-dihydroxypropyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one (PubChem CID 28696030) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is 4-[(2R)-2,3-dihydroxypropyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(2R)-2,3-dihydroxypropyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
PubChem CID28696030
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name4-[(2R)-2,3-dihydroxypropyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
SMILESCc1nc(-c2ccc3c(c2)N(C[C@@H](O)CO)C(=O)CO3)cs1
InChIInChI=1S/C15H16N2O4S/c1-9-16-12(8-22-9)10-2-3-14-13(4-10)17(5-11(19)6-18)15(20)7-21-14/h2-4,8,11,18-19H,5-7H2,1H3/t11-/m1/s1
InChIKeyWEXASAOWTPPKPJ-LLVKDONJSA-N
XLogP1.20
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(2R)-2,3-dihydroxypropyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one with MolForge

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Related Compounds

2,2-dimethyl-3-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 28898249
2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28695856
4-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]butanoic acid
CID 28897428
6-(2-methyl-1,3-thiazol-4-yl)-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 28696082
4-[(3,4-dichlorophenyl)methyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
CID 28695980
4-[2-(4-methylphenoxy)ethyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
CID 28696013
cyclopentyl 2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 28695963
4-[3-(4-methoxyphenoxy)propyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
CID 28696023
2-propoxyethyl 2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 28695956
N-(3-methylphenyl)-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28695748
4-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoic acid
CID 28695753
N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide
CID 20995409

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2,3-dihydroxypropyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(2R)-2,3-dihydroxypropyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one (CID 28696030) is 4-[(2R)-2,3-dihydroxypropyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(2R)-2,3-dihydroxypropyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(2R)-2,3-dihydroxypropyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one is Cc1nc(-c2ccc3c(c2)N(C[C@@H](O)CO)C(=O)CO3)cs1.
What is the InChIKey of 4-[(2R)-2,3-dihydroxypropyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one?
The InChIKey is WEXASAOWTPPKPJ-LLVKDONJSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-9-16-12(8-22-9)10-2-3-14-13(4-10)17(5-11(19)6-18)15(20)7-21-14/h2-4,8,11,18-19H,5-7H2,1H3/t11-/m1/s1.
What are the key properties of 4-[(2R)-2,3-dihydroxypropyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one?
4-[(2R)-2,3-dihydroxypropyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one has a molecular weight of 320.37 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2,3-dihydroxypropyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 28696030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).