7-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C15H17N5O3S3 — CID 51659131

IUPAC7-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CSc3nnc([C@@H]4CCS(=O)(=O)C4)n3C)cc(=O)n12
InChIInChI=1S/C15H17N5O3S3/c1-9-6-24-14-16-11(5-12(21)20(9)14)7-25-15-18-17-13(19(15)2)10-3-4-26(22,23)8-10/h5-6,10H,3-4,7-8H2,1-2H3/t10-/m1/s1
InChIKeyVWTSJHZDQFCHFM-SNVBAGLBSA-N
MW411.53 g/mol
LogP1.39
Rot. Bonds4

About 7-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 51659131) has the molecular formula C15H17N5O3S3 and a molecular weight of 411.53 g/mol. Its IUPAC name is 7-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID51659131
Molecular FormulaC15H17N5O3S3
Molecular Weight411.53 g/mol
Exact Mass411.05
IUPAC Name7-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CSc3nnc([C@@H]4CCS(=O)(=O)C4)n3C)cc(=O)n12
InChIInChI=1S/C15H17N5O3S3/c1-9-6-24-14-16-11(5-12(21)20(9)14)7-25-15-18-17-13(19(15)2)10-3-4-26(22,23)8-10/h5-6,10H,3-4,7-8H2,1-2H3/t10-/m1/s1
InChIKeyVWTSJHZDQFCHFM-SNVBAGLBSA-N
XLogP1.39
TPSA99.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 7-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 51659131) is 7-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1csc2nc(CSc3nnc([C@@H]4CCS(=O)(=O)C4)n3C)cc(=O)n12.
What is the InChIKey of 7-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is VWTSJHZDQFCHFM-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H17N5O3S3/c1-9-6-24-14-16-11(5-12(21)20(9)14)7-25-15-18-17-13(19(15)2)10-3-4-26(22,23)8-10/h5-6,10H,3-4,7-8H2,1-2H3/t10-/m1/s1.
What are the key properties of 7-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 411.53 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 51659131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).