6-(2-chloro-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one

C11H7ClN2O2S — CID 116968112

IUPAC6-(2-chloro-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3csc(Cl)n3)cc2N1
InChIInChI=1S/C11H7ClN2O2S/c12-11-14-8(5-17-11)6-1-2-9-7(3-6)13-10(15)4-16-9/h1-3,5H,4H2,(H,13,15)
InChIKeyGVJCTLHHBGNDFS-UHFFFAOYSA-N
MW266.71 g/mol
LogP2.79
Rot. Bonds1

About 6-(2-chloro-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one

6-(2-chloro-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one (PubChem CID 116968112) has the molecular formula C11H7ClN2O2S and a molecular weight of 266.71 g/mol. Its IUPAC name is 6-(2-chloro-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-chloro-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
PubChem CID116968112
Molecular FormulaC11H7ClN2O2S
Molecular Weight266.71 g/mol
Exact Mass265.99
IUPAC Name6-(2-chloro-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3csc(Cl)n3)cc2N1
InChIInChI=1S/C11H7ClN2O2S/c12-11-14-8(5-17-11)6-1-2-9-7(3-6)13-10(15)4-16-9/h1-3,5H,4H2,(H,13,15)
InChIKeyGVJCTLHHBGNDFS-UHFFFAOYSA-N
XLogP2.79
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.71
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-amino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 2061961
6-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 116867442
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
6-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2455762
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-[6-(4-chlorophenyl)-2-pyridinyl]-4H-1,4-benzoxazin-3-one
CID 86093145
6-oxo-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-1H-pyridazine-3-carboxamide
CID 146021862
6-[2-(oxolan-2-ylmethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2999460
6-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 43815973
(2S)-2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide
CID 1431353

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-chloro-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one (CID 116968112) is 6-(2-chloro-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-chloro-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-chloro-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(-c3csc(Cl)n3)cc2N1.
What is the InChIKey of 6-(2-chloro-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one?
The InChIKey is GVJCTLHHBGNDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O2S/c12-11-14-8(5-17-11)6-1-2-9-7(3-6)13-10(15)4-16-9/h1-3,5H,4H2,(H,13,15).
What are the key properties of 6-(2-chloro-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one?
6-(2-chloro-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one has a molecular weight of 266.71 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116968112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).