2-methylsulfanyl-7-[[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C14H15N5OS3 — CID 124850078

IUPAC2-methylsulfanyl-7-[[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCSc1nn2c(=O)cc(CN3CCC[C@H]3c3nccs3)nc2s1
InChIInChI=1S/C14H15N5OS3/c1-21-14-17-19-11(20)7-9(16-13(19)23-14)8-18-5-2-3-10(18)12-15-4-6-22-12/h4,6-7,10H,2-3,5,8H2,1H3/t10-/m0/s1
InChIKeyPYEUXCHLBXCXCR-JTQLQIEISA-N
MW365.51 g/mol
LogP2.67
Rot. Bonds4

About 2-methylsulfanyl-7-[[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-methylsulfanyl-7-[[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 124850078) has the molecular formula C14H15N5OS3 and a molecular weight of 365.51 g/mol. Its IUPAC name is 2-methylsulfanyl-7-[[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-methylsulfanyl-7-[[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID124850078
Molecular FormulaC14H15N5OS3
Molecular Weight365.51 g/mol
Exact Mass365.04
IUPAC Name2-methylsulfanyl-7-[[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCSc1nn2c(=O)cc(CN3CCC[C@H]3c3nccs3)nc2s1
InChIInChI=1S/C14H15N5OS3/c1-21-14-17-19-11(20)7-9(16-13(19)23-14)8-18-5-2-3-10(18)12-15-4-6-22-12/h4,6-7,10H,2-3,5,8H2,1H3/t10-/m0/s1
InChIKeyPYEUXCHLBXCXCR-JTQLQIEISA-N
XLogP2.67
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.51
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-7-[[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-methylsulfanyl-7-[[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 124850078) is 2-methylsulfanyl-7-[[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-methylsulfanyl-7-[[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-methylsulfanyl-7-[[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CSc1nn2c(=O)cc(CN3CCC[C@H]3c3nccs3)nc2s1.
What is the InChIKey of 2-methylsulfanyl-7-[[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is PYEUXCHLBXCXCR-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15N5OS3/c1-21-14-17-19-11(20)7-9(16-13(19)23-14)8-18-5-2-3-10(18)12-15-4-6-22-12/h4,6-7,10H,2-3,5,8H2,1H3/t10-/m0/s1.
What are the key properties of 2-methylsulfanyl-7-[[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-methylsulfanyl-7-[[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 365.51 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-7-[[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 124850078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).