2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)acetamide

C16H19ClN2O6S — CID 8986774

IUPAC2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCN(C(=O)Cn1c(=O)oc2cc(Cl)ccc21)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H19ClN2O6S/c1-24-6-5-18(12-4-7-26(22,23)10-12)15(20)9-19-13-3-2-11(17)8-14(13)25-16(19)21/h2-3,8,12H,4-7,9-10H2,1H3/t12-/m1/s1
InChIKeyLHVAZLFVDXYUCT-GFCCVEGCSA-N
MW402.86 g/mol
LogP0.91
Rot. Bonds6

About 2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)acetamide

2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 8986774) has the molecular formula C16H19ClN2O6S and a molecular weight of 402.86 g/mol. Its IUPAC name is 2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)acetamide
PubChem CID8986774
Molecular FormulaC16H19ClN2O6S
Molecular Weight402.86 g/mol
Exact Mass402.07
IUPAC Name2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCN(C(=O)Cn1c(=O)oc2cc(Cl)ccc21)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H19ClN2O6S/c1-24-6-5-18(12-4-7-26(22,23)10-12)15(20)9-19-13-3-2-11(17)8-14(13)25-16(19)21/h2-3,8,12H,4-7,9-10H2,1H3/t12-/m1/s1
InChIKeyLHVAZLFVDXYUCT-GFCCVEGCSA-N
XLogP0.91
TPSA98.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 8986686
N-[(2R)-butan-2-yl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8986471
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 7118821
2-[1-(2,4-dichlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)acetamide
CID 78825785
3-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-methoxyethyl)urea
CID 7222566
N-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)-N-propylpropanamide
CID 92546617
(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)prop-2-enamide
CID 127124798
5-chloro-3-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]-1,3-benzoxazol-2-one
CID 42950436
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyethoxy)-N-(2-methoxyethyl)acetamide
CID 103606749
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N,N-bis(2-methylpropyl)acetamide
CID 69033756
2-(4-aminopyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)acetamide
CID 61140908
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methyl-2-oxo-1,3-benzoxazole-6-carboxamide
CID 110766519

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)acetamide (CID 8986774) is 2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)acetamide is COCCN(C(=O)Cn1c(=O)oc2cc(Cl)ccc21)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is LHVAZLFVDXYUCT-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19ClN2O6S/c1-24-6-5-18(12-4-7-26(22,23)10-12)15(20)9-19-13-3-2-11(17)8-14(13)25-16(19)21/h2-3,8,12H,4-7,9-10H2,1H3/t12-/m1/s1.
What are the key properties of 2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)acetamide?
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 402.86 g/mol, XLogP of 0.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 8986774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).