2-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C17H15Cl2N5O2S — CID 133439043

IUPAC2-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(NC3CCN(c4ccc(Cl)c(Cl)c4)C3=O)sc2n1
InChIInChI=1S/C17H15Cl2N5O2S/c1-2-9-7-14(25)24-17(20-9)27-16(22-24)21-13-5-6-23(15(13)26)10-3-4-11(18)12(19)8-10/h3-4,7-8,13H,2,5-6H2,1H3,(H,21,22)
InChIKeyPHXHHKUZYFTNOY-UHFFFAOYSA-N
MW424.31 g/mol
LogP3.24
Rot. Bonds4

About 2-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133439043) has the molecular formula C17H15Cl2N5O2S and a molecular weight of 424.31 g/mol. Its IUPAC name is 2-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133439043
Molecular FormulaC17H15Cl2N5O2S
Molecular Weight424.31 g/mol
Exact Mass423.03
IUPAC Name2-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(NC3CCN(c4ccc(Cl)c(Cl)c4)C3=O)sc2n1
InChIInChI=1S/C17H15Cl2N5O2S/c1-2-9-7-14(25)24-17(20-9)27-16(22-24)21-13-5-6-23(15(13)26)10-3-4-11(18)12(19)8-10/h3-4,7-8,13H,2,5-6H2,1H3,(H,21,22)
InChIKeyPHXHHKUZYFTNOY-UHFFFAOYSA-N
XLogP3.24
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.31
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133439043) is 2-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1cc(=O)n2nc(NC3CCN(c4ccc(Cl)c(Cl)c4)C3=O)sc2n1.
What is the InChIKey of 2-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is PHXHHKUZYFTNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N5O2S/c1-2-9-7-14(25)24-17(20-9)27-16(22-24)21-13-5-6-23(15(13)26)10-3-4-11(18)12(19)8-10/h3-4,7-8,13H,2,5-6H2,1H3,(H,21,22).
What are the key properties of 2-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 424.31 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133439043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).