7-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C17H19N3O4S2 — CID 42919992

IUPAC7-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CN(Cc3ccco3)C3CCS(=O)(=O)C3)cc(=O)n12
InChIInChI=1S/C17H19N3O4S2/c1-12-10-25-17-18-13(7-16(21)20(12)17)8-19(9-15-3-2-5-24-15)14-4-6-26(22,23)11-14/h2-3,5,7,10,14H,4,6,8-9,11H2,1H3
InChIKeyJBNPYWIVEURCND-UHFFFAOYSA-N
MW393.49 g/mol
LogP1.85
Rot. Bonds5

About 7-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 42919992) has the molecular formula C17H19N3O4S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 7-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID42919992
Molecular FormulaC17H19N3O4S2
Molecular Weight393.49 g/mol
Exact Mass393.08
IUPAC Name7-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CN(Cc3ccco3)C3CCS(=O)(=O)C3)cc(=O)n12
InChIInChI=1S/C17H19N3O4S2/c1-12-10-25-17-18-13(7-16(21)20(12)17)8-19(9-15-3-2-5-24-15)14-4-6-26(22,23)11-14/h2-3,5,7,10,14H,4,6,8-9,11H2,1H3
InChIKeyJBNPYWIVEURCND-UHFFFAOYSA-N
XLogP1.85
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-(furan-2-ylmethylsulfanylmethyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 20873947
3-[cyclopropyl-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid
CID 60840392
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 40810630
N-(furan-2-ylmethyl)-1,1-dioxo-N-(quinolin-8-ylmethyl)thiolan-3-amine
CID 18154589
2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]-N-(1-phenylethyl)acetamide
CID 18142864
N-cyclopentyl-2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]acetamide
CID 38370943
2-[(1,1-dioxothiolan-3-yl)-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]amino]ethanol
CID 111113168
4-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]benzonitrile
CID 42919726
2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-N-(methylcarbamoyl)acetamide
CID 94016788
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)formamide
CID 99976891
N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)-6,8-dimethyl-4-oxochromene-2-carboxamide
CID 4859439
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]-N-(furan-2-ylmethyl)acetamide
CID 33095170

Frequently Asked Questions

What is the IUPAC name of 7-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 42919992) is 7-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1csc2nc(CN(Cc3ccco3)C3CCS(=O)(=O)C3)cc(=O)n12.
What is the InChIKey of 7-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is JBNPYWIVEURCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S2/c1-12-10-25-17-18-13(7-16(21)20(12)17)8-19(9-15-3-2-5-24-15)14-4-6-26(22,23)11-14/h2-3,5,7,10,14H,4,6,8-9,11H2,1H3.
What are the key properties of 7-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 393.49 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 42919992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).