[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

C17H15Cl2N3O5S — CID 24523242

IUPAC[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
SMILESO=C(COC(=O)c1ccc(N2CCCS2(=O)=O)cc1)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C17H15Cl2N3O5S/c18-12-8-14(19)16(20-9-12)21-15(23)10-27-17(24)11-2-4-13(5-3-11)22-6-1-7-28(22,25)26/h2-5,8-9H,1,6-7,10H2,(H,20,21,23)
InChIKeyXKYMVTUWSFVYGC-UHFFFAOYSA-N
MW444.30 g/mol
LogP2.72
Rot. Bonds5

About [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (PubChem CID 24523242) has the molecular formula C17H15Cl2N3O5S and a molecular weight of 444.30 g/mol. Its IUPAC name is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
PubChem CID24523242
Molecular FormulaC17H15Cl2N3O5S
Molecular Weight444.30 g/mol
Exact Mass443.01
IUPAC Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
SMILESO=C(COC(=O)c1ccc(N2CCCS2(=O)=O)cc1)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C17H15Cl2N3O5S/c18-12-8-14(19)16(20-9-12)21-15(23)10-27-17(24)11-2-4-13(5-3-11)22-6-1-7-28(22,25)26/h2-5,8-9H,1,6-7,10H2,(H,20,21,23)
InChIKeyXKYMVTUWSFVYGC-UHFFFAOYSA-N
XLogP2.72
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.30
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (CID 24523242) is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.
What is the SMILES notation for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The canonical SMILES for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is O=C(COC(=O)c1ccc(N2CCCS2(=O)=O)cc1)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The InChIKey is XKYMVTUWSFVYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O5S/c18-12-8-14(19)16(20-9-12)21-15(23)10-27-17(24)11-2-4-13(5-3-11)22-6-1-7-28(22,25)26/h2-5,8-9H,1,6-7,10H2,(H,20,21,23).
What are the key properties of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate has a molecular weight of 444.30 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is sourced from PubChem (CID 24523242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).