N-(2-benzoyl-4-chlorophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide

C26H18ClN3O4S — CID 39086105

IUPACN-(2-benzoyl-4-chlorophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
SMILESO=C(CN1C(=O)COc2ccc(-c3cscn3)cc21)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C26H18ClN3O4S/c27-18-7-8-20(19(11-18)26(33)16-4-2-1-3-5-16)29-24(31)12-30-22-10-17(21-14-35-15-28-21)6-9-23(22)34-13-25(30)32/h1-11,14-15H,12-13H2,(H,29,31)
InChIKeySJCZXGJLZJWYFM-UHFFFAOYSA-N
MW503.97 g/mol
LogP5.06
Rot. Bonds6

About N-(2-benzoyl-4-chlorophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide

N-(2-benzoyl-4-chlorophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide (PubChem CID 39086105) has the molecular formula C26H18ClN3O4S and a molecular weight of 503.97 g/mol. Its IUPAC name is N-(2-benzoyl-4-chlorophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

Compound NameN-(2-benzoyl-4-chlorophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
PubChem CID39086105
Molecular FormulaC26H18ClN3O4S
Molecular Weight503.97 g/mol
Exact Mass503.07
IUPAC NameN-(2-benzoyl-4-chlorophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
SMILESO=C(CN1C(=O)COc2ccc(-c3cscn3)cc21)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C26H18ClN3O4S/c27-18-7-8-20(19(11-18)26(33)16-4-2-1-3-5-16)29-24(31)12-30-22-10-17(21-14-35-15-28-21)6-9-23(22)34-13-25(30)32/h1-11,14-15H,12-13H2,(H,29,31)
InChIKeySJCZXGJLZJWYFM-UHFFFAOYSA-N
XLogP5.06
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.97
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methoxyphenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086098
N-methyl-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086431
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086108
N-(4-acetamidophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086181
N-(3,4-dimethylphenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086119
N-(4-nitrophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086120
N-(2-bromophenyl)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3494008
2-phenoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate
CID 39086299
4-(2-oxo-2-thiophen-2-ylethyl)-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
CID 39086387
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(5-chloro-2-pyridinyl)acetamide
CID 6473257
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(2,4-difluorophenyl)acetamide
CID 31070956
2-methoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate
CID 39086298

Frequently Asked Questions

What is the IUPAC name of N-(2-benzoyl-4-chlorophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide?
The IUPAC name of N-(2-benzoyl-4-chlorophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide (CID 39086105) is N-(2-benzoyl-4-chlorophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide.
What is the SMILES notation for N-(2-benzoyl-4-chlorophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide?
The canonical SMILES for N-(2-benzoyl-4-chlorophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide is O=C(CN1C(=O)COc2ccc(-c3cscn3)cc21)Nc1ccc(Cl)cc1C(=O)c1ccccc1.
What is the InChIKey of N-(2-benzoyl-4-chlorophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide?
The InChIKey is SJCZXGJLZJWYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN3O4S/c27-18-7-8-20(19(11-18)26(33)16-4-2-1-3-5-16)29-24(31)12-30-22-10-17(21-14-35-15-28-21)6-9-23(22)34-13-25(30)32/h1-11,14-15H,12-13H2,(H,29,31).
What are the key properties of N-(2-benzoyl-4-chlorophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide?
N-(2-benzoyl-4-chlorophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 503.97 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoyl-4-chlorophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 39086105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).