6-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one

C17H12N2O2S — CID 17456976

IUPAC6-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
SMILESCc1ccc(-c2nc(-c3ccc4[nH]c(=O)oc4c3)cs2)cc1
InChIInChI=1S/C17H12N2O2S/c1-10-2-4-11(5-3-10)16-18-14(9-22-16)12-6-7-13-15(8-12)21-17(20)19-13/h2-9H,1H3,(H,19,20)
InChIKeyDJYIFPCXYGTYIJ-UHFFFAOYSA-N
MW308.36 g/mol
LogP4.22
Rot. Bonds2

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

6-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 17456976) has the molecular formula C17H12N2O2S and a molecular weight of 308.36 g/mol. Its IUPAC name is 6-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
PubChem CID17456976
Molecular FormulaC17H12N2O2S
Molecular Weight308.36 g/mol
Exact Mass308.06
IUPAC Name6-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
SMILESCc1ccc(-c2nc(-c3ccc4[nH]c(=O)oc4c3)cs2)cc1
InChIInChI=1S/C17H12N2O2S/c1-10-2-4-11(5-3-10)16-18-14(9-22-16)12-6-7-13-15(8-12)21-17(20)19-13/h2-9H,1H3,(H,19,20)
InChIKeyDJYIFPCXYGTYIJ-UHFFFAOYSA-N
XLogP4.22
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-amino-1,3-thiazol-4-yl)-3H-1,3-benzoxazol-2-one
CID 22693688
6-(4-sulfanyl-1,3-thiazol-2-yl)-3H-1,3-benzoxazol-2-one
CID 116889686
6-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
CID 84567419
2-oxo-N-[3-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]-3H-1,3-benzoxazole-6-sulfonamide
CID 108784276
5-(2-bromo-1,3-thiazol-4-yl)-3H-1,3-benzoxazol-2-one
CID 116968071
5-[2-(bromomethyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
CID 116970352
3-methyl-N-[[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]methyl]butanamide
CID 110350957
N-[2-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]ethyl]-3-phenylpropanamide
CID 110351082
6-[2-(hydroxymethyl)-6-methylpyrimidin-4-yl]-3H-1,3-benzoxazol-2-one
CID 116893854
6-[2-(methylamino)-1,3-oxazol-4-yl]-3H-1,3-benzoxazol-2-one
CID 116832547
5-[2-(1-hydroxyethyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
CID 116867590
1-[2-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]ethyl]-3-phenylurea
CID 110351085

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one (CID 17456976) is 6-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one is Cc1ccc(-c2nc(-c3ccc4[nH]c(=O)oc4c3)cs2)cc1.
What is the InChIKey of 6-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is DJYIFPCXYGTYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2S/c1-10-2-4-11(5-3-10)16-18-14(9-22-16)12-6-7-13-15(8-12)21-17(20)19-13/h2-9H,1H3,(H,19,20).
What are the key properties of 6-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one?
6-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 308.36 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 17456976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).