[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate

C14H16ClNO6S — CID 8604101

IUPAC[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
SMILESC[C@@]1(NC(=O)COC(=O)c2cc(Cl)ccc2O)CCS(=O)(=O)C1
InChIInChI=1S/C14H16ClNO6S/c1-14(4-5-23(20,21)8-14)16-12(18)7-22-13(19)10-6-9(15)2-3-11(10)17/h2-3,6,17H,4-5,7-8H2,1H3,(H,16,18)/t14-/m1/s1
InChIKeyRUOJSRKSOZIGLO-CQSZACIVSA-N
MW361.80 g/mol
LogP0.90
Rot. Bonds4

About [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate

[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate (PubChem CID 8604101) has the molecular formula C14H16ClNO6S and a molecular weight of 361.80 g/mol. Its IUPAC name is [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
PubChem CID8604101
Molecular FormulaC14H16ClNO6S
Molecular Weight361.80 g/mol
Exact Mass361.04
IUPAC Name[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
SMILESC[C@@]1(NC(=O)COC(=O)c2cc(Cl)ccc2O)CCS(=O)(=O)C1
InChIInChI=1S/C14H16ClNO6S/c1-14(4-5-23(20,21)8-14)16-12(18)7-22-13(19)10-6-9(15)2-3-11(10)17/h2-3,6,17H,4-5,7-8H2,1H3,(H,16,18)/t14-/m1/s1
InChIKeyRUOJSRKSOZIGLO-CQSZACIVSA-N
XLogP0.90
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.80
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771100
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 8752923
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9388071
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8616439
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methylbenzoate
CID 16527916
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838135
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 8759060
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8611840
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] thiophene-2-carboxylate
CID 16524117
2-(2,5-dichlorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 95284133
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate
CID 8817472
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7569084

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
The IUPAC name of [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate (CID 8604101) is [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate.
What is the SMILES notation for [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
The canonical SMILES for [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate is C[C@@]1(NC(=O)COC(=O)c2cc(Cl)ccc2O)CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
The InChIKey is RUOJSRKSOZIGLO-CQSZACIVSA-N. The full InChI is InChI=1S/C14H16ClNO6S/c1-14(4-5-23(20,21)8-14)16-12(18)7-22-13(19)10-6-9(15)2-3-11(10)17/h2-3,6,17H,4-5,7-8H2,1H3,(H,16,18)/t14-/m1/s1.
What are the key properties of [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate has a molecular weight of 361.80 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate is sourced from PubChem (CID 8604101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).