[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate

C19H19NO6S — CID 15978199

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
SMILESO=C(COC(=O)c1ccc(-c2ccc(O)cc2)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C19H19NO6S/c21-17-7-5-14(6-8-17)13-1-3-15(4-2-13)19(23)26-11-18(22)20-16-9-10-27(24,25)12-16/h1-8,16,21H,9-12H2,(H,20,22)
InChIKeyAYPXJQNLISKJDA-UHFFFAOYSA-N
MW389.43 g/mol
LogP1.52
Rot. Bonds5

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate (PubChem CID 15978199) has the molecular formula C19H19NO6S and a molecular weight of 389.43 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
PubChem CID15978199
Molecular FormulaC19H19NO6S
Molecular Weight389.43 g/mol
Exact Mass389.09
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
SMILESO=C(COC(=O)c1ccc(-c2ccc(O)cc2)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C19H19NO6S/c21-17-7-5-14(6-8-17)13-1-3-15(4-2-13)19(23)26-11-18(22)20-16-9-10-27(24,25)12-16/h1-8,16,21H,9-12H2,(H,20,22)
InChIKeyAYPXJQNLISKJDA-UHFFFAOYSA-N
XLogP1.52
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871822
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-nitrobenzoate
CID 2646616
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-phenoxybenzoate
CID 2646618
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 40918116
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 6601387
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535906
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2999970
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,5-difluorobenzoate
CID 3983722
[2-(cyclooctylamino)-2-oxoethyl] 4-hydroxybenzoate
CID 2432953
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656970
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 18776536
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501110

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate (CID 15978199) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate is O=C(COC(=O)c1ccc(-c2ccc(O)cc2)cc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate?
The InChIKey is AYPXJQNLISKJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6S/c21-17-7-5-14(6-8-17)13-1-3-15(4-2-13)19(23)26-11-18(22)20-16-9-10-27(24,25)12-16/h1-8,16,21H,9-12H2,(H,20,22).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate has a molecular weight of 389.43 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate is sourced from PubChem (CID 15978199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).