[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate

C15H18ClNO6S — CID 4801124

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate
SMILESCc1cc(OCC(=O)OCC(=O)NC2CCS(=O)(=O)C2)ccc1Cl
InChIInChI=1S/C15H18ClNO6S/c1-10-6-12(2-3-13(10)16)22-8-15(19)23-7-14(18)17-11-4-5-24(20,21)9-11/h2-3,6,11H,4-5,7-9H2,1H3,(H,17,18)
InChIKeyIUFLFALVCCGORZ-UHFFFAOYSA-N
MW375.83 g/mol
LogP0.87
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate (PubChem CID 4801124) has the molecular formula C15H18ClNO6S and a molecular weight of 375.83 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate
PubChem CID4801124
Molecular FormulaC15H18ClNO6S
Molecular Weight375.83 g/mol
Exact Mass375.05
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate
SMILESCc1cc(OCC(=O)OCC(=O)NC2CCS(=O)(=O)C2)ccc1Cl
InChIInChI=1S/C15H18ClNO6S/c1-10-6-12(2-3-13(10)16)22-8-15(19)23-7-14(18)17-11-4-5-24(20,21)9-11/h2-3,6,11H,4-5,7-9H2,1H3,(H,17,18)
InChIKeyIUFLFALVCCGORZ-UHFFFAOYSA-N
XLogP0.87
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate (CID 4801124) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate is Cc1cc(OCC(=O)OCC(=O)NC2CCS(=O)(=O)C2)ccc1Cl.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate?
The InChIKey is IUFLFALVCCGORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO6S/c1-10-6-12(2-3-13(10)16)22-8-15(19)23-7-14(18)17-11-4-5-24(20,21)9-11/h2-3,6,11H,4-5,7-9H2,1H3,(H,17,18).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate has a molecular weight of 375.83 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 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] 2-(4-chloro-3-methylphenoxy)acetate is sourced from PubChem (CID 4801124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).