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

C17H11ClN2O2S — CID 725101

IUPAC6-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3csc(-c4ccc(Cl)cc4)n3)cc2N1
InChIInChI=1S/C17H11ClN2O2S/c18-12-4-1-10(2-5-12)17-20-14(9-23-17)11-3-6-15-13(7-11)19-16(21)8-22-15/h1-7,9H,8H2,(H,19,21)
InChIKeyYDAFBDGKKWVEJY-UHFFFAOYSA-N
MW342.81 g/mol
LogP4.46
Rot. Bonds2

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

6-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 725101) has the molecular formula C17H11ClN2O2S and a molecular weight of 342.81 g/mol. Its IUPAC name is 6-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID725101
Molecular FormulaC17H11ClN2O2S
Molecular Weight342.81 g/mol
Exact Mass342.02
IUPAC Name6-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3csc(-c4ccc(Cl)cc4)n3)cc2N1
InChIInChI=1S/C17H11ClN2O2S/c18-12-4-1-10(2-5-12)17-20-14(9-23-17)11-3-6-15-13(7-11)19-16(21)8-22-15/h1-7,9H,8H2,(H,19,21)
InChIKeyYDAFBDGKKWVEJY-UHFFFAOYSA-N
XLogP4.46
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.81
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[2-(4-chlorophenyl)-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

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 725101) is 6-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(-c3csc(-c4ccc(Cl)cc4)n3)cc2N1.
What is the InChIKey of 6-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is YDAFBDGKKWVEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O2S/c18-12-4-1-10(2-5-12)17-20-14(9-23-17)11-3-6-15-13(7-11)19-16(21)8-22-15/h1-7,9H,8H2,(H,19,21).
What are the key properties of 6-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 342.81 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 725101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).