ethyl 6-[2-(3,4-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate

C15H16Cl2N2O4S — CID 2936978

IUPACethyl 6-[2-(3,4-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSC(CC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)N1
InChIInChI=1S/C15H16Cl2N2O4S/c1-2-23-15(22)11-7-24-12(14(21)19-11)6-13(20)18-8-3-4-9(16)10(17)5-8/h3-5,11-12H,2,6-7H2,1H3,(H,18,20)(H,19,21)
InChIKeyZHZOHEQKDKIXBL-UHFFFAOYSA-N
MW391.28 g/mol
LogP2.49
Rot. Bonds5

About ethyl 6-[2-(3,4-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate

ethyl 6-[2-(3,4-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate (PubChem CID 2936978) has the molecular formula C15H16Cl2N2O4S and a molecular weight of 391.28 g/mol. Its IUPAC name is ethyl 6-[2-(3,4-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-(3,4-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
PubChem CID2936978
Molecular FormulaC15H16Cl2N2O4S
Molecular Weight391.28 g/mol
Exact Mass390.02
IUPAC Nameethyl 6-[2-(3,4-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSC(CC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)N1
InChIInChI=1S/C15H16Cl2N2O4S/c1-2-23-15(22)11-7-24-12(14(21)19-11)6-13(20)18-8-3-4-9(16)10(17)5-8/h3-5,11-12H,2,6-7H2,1H3,(H,18,20)(H,19,21)
InChIKeyZHZOHEQKDKIXBL-UHFFFAOYSA-N
XLogP2.49
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.28
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-(3,4-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
The IUPAC name of ethyl 6-[2-(3,4-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate (CID 2936978) is ethyl 6-[2-(3,4-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl 6-[2-(3,4-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
The canonical SMILES for ethyl 6-[2-(3,4-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate is CCOC(=O)C1CSC(CC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)N1.
What is the InChIKey of ethyl 6-[2-(3,4-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
The InChIKey is ZHZOHEQKDKIXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2O4S/c1-2-23-15(22)11-7-24-12(14(21)19-11)6-13(20)18-8-3-4-9(16)10(17)5-8/h3-5,11-12H,2,6-7H2,1H3,(H,18,20)(H,19,21).
What are the key properties of ethyl 6-[2-(3,4-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
ethyl 6-[2-(3,4-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate has a molecular weight of 391.28 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-(3,4-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate is sourced from PubChem (CID 2936978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).