2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide

C21H14ClN5O4S — CID 22334782

IUPAC2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc2nc(NC(=O)Cn3cnc4onc(-c5ccc(Cl)cc5)c4c3=O)sc2c1
InChIInChI=1S/C21H14ClN5O4S/c1-30-13-6-7-14-15(8-13)32-21(24-14)25-16(28)9-27-10-23-19-17(20(27)29)18(26-31-19)11-2-4-12(22)5-3-11/h2-8,10H,9H2,1H3,(H,24,25,28)
InChIKeyKMUYBGXPMJRZJR-UHFFFAOYSA-N
MW467.89 g/mol
LogP3.96
Rot. Bonds5

About 2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide

2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 22334782) has the molecular formula C21H14ClN5O4S and a molecular weight of 467.89 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
PubChem CID22334782
Molecular FormulaC21H14ClN5O4S
Molecular Weight467.89 g/mol
Exact Mass467.05
IUPAC Name2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc2nc(NC(=O)Cn3cnc4onc(-c5ccc(Cl)cc5)c4c3=O)sc2c1
InChIInChI=1S/C21H14ClN5O4S/c1-30-13-6-7-14-15(8-13)32-21(24-14)25-16(28)9-27-10-23-19-17(20(27)29)18(26-31-19)11-2-4-12(22)5-3-11/h2-8,10H,9H2,1H3,(H,24,25,28)
InChIKeyKMUYBGXPMJRZJR-UHFFFAOYSA-N
XLogP3.96
TPSA112.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.89
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46350116
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 4083820
2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 46350148
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 20968961
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide
CID 24529057
2-(4-chlorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 708592
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-(4-methylphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46358092
2-[4-(4-chlorophenyl)-6-oxopyrimidin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 30935983
N-(3-chlorophenyl)-2-[3-(4-methylphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46358080
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 4249852
2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46350114
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 8883244

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide (CID 22334782) is 2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide is COc1ccc2nc(NC(=O)Cn3cnc4onc(-c5ccc(Cl)cc5)c4c3=O)sc2c1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is KMUYBGXPMJRZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN5O4S/c1-30-13-6-7-14-15(8-13)32-21(24-14)25-16(28)9-27-10-23-19-17(20(27)29)18(26-31-19)11-2-4-12(22)5-3-11/h2-8,10H,9H2,1H3,(H,24,25,28).
What are the key properties of 2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 467.89 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 22334782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).