3-[2-(4,5-dihydro-1,3-thiazol-2-yl)ethyl]-6-(4-methoxybenzoyl)-1,3-benzoxazol-2-one

C20H18N2O4S — CID 10809921

IUPAC3-[2-(4,5-dihydro-1,3-thiazol-2-yl)ethyl]-6-(4-methoxybenzoyl)-1,3-benzoxazol-2-one
SMILESCOc1ccc(C(=O)c2ccc3c(c2)oc(=O)n3CCC2=NCCS2)cc1
InChIInChI=1S/C20H18N2O4S/c1-25-15-5-2-13(3-6-15)19(23)14-4-7-16-17(12-14)26-20(24)22(16)10-8-18-21-9-11-27-18/h2-7,12H,8-11H2,1H3
InChIKeyKTLOCFKDXRSCBX-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.37
Rot. Bonds6

About 3-[2-(4,5-dihydro-1,3-thiazol-2-yl)ethyl]-6-(4-methoxybenzoyl)-1,3-benzoxazol-2-one

3-[2-(4,5-dihydro-1,3-thiazol-2-yl)ethyl]-6-(4-methoxybenzoyl)-1,3-benzoxazol-2-one (PubChem CID 10809921) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is 3-[2-(4,5-dihydro-1,3-thiazol-2-yl)ethyl]-6-(4-methoxybenzoyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-(4,5-dihydro-1,3-thiazol-2-yl)ethyl]-6-(4-methoxybenzoyl)-1,3-benzoxazol-2-one
PubChem CID10809921
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name3-[2-(4,5-dihydro-1,3-thiazol-2-yl)ethyl]-6-(4-methoxybenzoyl)-1,3-benzoxazol-2-one
SMILESCOc1ccc(C(=O)c2ccc3c(c2)oc(=O)n3CCC2=NCCS2)cc1
InChIInChI=1S/C20H18N2O4S/c1-25-15-5-2-13(3-6-15)19(23)14-4-7-16-17(12-14)26-20(24)22(16)10-8-18-21-9-11-27-18/h2-7,12H,8-11H2,1H3
InChIKeyKTLOCFKDXRSCBX-UHFFFAOYSA-N
XLogP3.37
TPSA73.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[2-(4,5-dihydro-1,3-thiazol-2-yl)ethyl]-6-(4-methoxybenzoyl)-1,3-benzoxazol-2-one with MolForge

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Related Compounds

6-(4-methoxybenzoyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 10071443
6-(4-chlorobenzoyl)-3-(2-pyridin-2-ylethyl)-1,3-benzoxazol-2-one
CID 10833556
3-(6-benzoyl-2-oxo-1,3-benzoxazol-3-yl)propanenitrile
CID 5249143
1-(4-methoxyphenyl)-3-(2-oxo-3-propyl-1,3-benzoxazol-6-yl)urea
CID 50797054
3-[6-(4-fluorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]propanenitrile
CID 10638668
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(4-methoxyphenyl)propanamide
CID 9138610
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7401009
6-(2-chloropropanoyl)-3-propyl-1,3-benzoxazol-2-one
CID 62299172
6-bromo-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1,3-benzoxazol-2-one
CID 644507
6-benzoyl-3-(piperidin-1-ylmethyl)-1,3-benzoxazol-2-one
CID 3062964
N-[1-(4-methoxyphenyl)ethyl]-N-methyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 55560577
3-nonyl-2-oxo-1,3-benzoxazole-6-carboxylic acid
CID 82062882

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,5-dihydro-1,3-thiazol-2-yl)ethyl]-6-(4-methoxybenzoyl)-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-(4,5-dihydro-1,3-thiazol-2-yl)ethyl]-6-(4-methoxybenzoyl)-1,3-benzoxazol-2-one (CID 10809921) is 3-[2-(4,5-dihydro-1,3-thiazol-2-yl)ethyl]-6-(4-methoxybenzoyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-(4,5-dihydro-1,3-thiazol-2-yl)ethyl]-6-(4-methoxybenzoyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-(4,5-dihydro-1,3-thiazol-2-yl)ethyl]-6-(4-methoxybenzoyl)-1,3-benzoxazol-2-one is COc1ccc(C(=O)c2ccc3c(c2)oc(=O)n3CCC2=NCCS2)cc1.
What is the InChIKey of 3-[2-(4,5-dihydro-1,3-thiazol-2-yl)ethyl]-6-(4-methoxybenzoyl)-1,3-benzoxazol-2-one?
The InChIKey is KTLOCFKDXRSCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-25-15-5-2-13(3-6-15)19(23)14-4-7-16-17(12-14)26-20(24)22(16)10-8-18-21-9-11-27-18/h2-7,12H,8-11H2,1H3.
What are the key properties of 3-[2-(4,5-dihydro-1,3-thiazol-2-yl)ethyl]-6-(4-methoxybenzoyl)-1,3-benzoxazol-2-one?
3-[2-(4,5-dihydro-1,3-thiazol-2-yl)ethyl]-6-(4-methoxybenzoyl)-1,3-benzoxazol-2-one has a molecular weight of 382.44 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,5-dihydro-1,3-thiazol-2-yl)ethyl]-6-(4-methoxybenzoyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 10809921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).