3-prop-2-enyl-6-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C14H15N5O2S2 — CID 36814773

IUPAC3-prop-2-enyl-6-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESC=CCn1c(=S)sc2c(=O)n(Cc3nc(CCC)no3)cnc21
InChIInChI=1S/C14H15N5O2S2/c1-3-5-9-16-10(21-17-9)7-18-8-15-12-11(13(18)20)23-14(22)19(12)6-4-2/h4,8H,2-3,5-7H2,1H3
InChIKeyKRHLKHMSWUQUPC-UHFFFAOYSA-N
MW349.44 g/mol
LogP2.56
Rot. Bonds6

About 3-prop-2-enyl-6-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

3-prop-2-enyl-6-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 36814773) has the molecular formula C14H15N5O2S2 and a molecular weight of 349.44 g/mol. Its IUPAC name is 3-prop-2-enyl-6-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-prop-2-enyl-6-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID36814773
Molecular FormulaC14H15N5O2S2
Molecular Weight349.44 g/mol
Exact Mass349.07
IUPAC Name3-prop-2-enyl-6-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESC=CCn1c(=S)sc2c(=O)n(Cc3nc(CCC)no3)cnc21
InChIInChI=1S/C14H15N5O2S2/c1-3-5-9-16-10(21-17-9)7-18-8-15-12-11(13(18)20)23-14(22)19(12)6-4-2/h4,8H,2-3,5-7H2,1H3
InChIKeyKRHLKHMSWUQUPC-UHFFFAOYSA-N
XLogP2.56
TPSA78.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 92854108
6-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 26232847
6-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 25329123
6-[(4-nitrophenyl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 25326908
6-[(7-bromo-2-oxochromen-4-yl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 25328696
6-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 26232576
N-(2,5-dimethylphenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 26232403
5-bromo-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-one
CID 66309135
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 33099284
N-[[2-(ethoxymethyl)phenyl]methyl]-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 78903152
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 25328716
N-[1-(3,4-dichlorophenyl)ethyl]-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 74441984

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enyl-6-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-prop-2-enyl-6-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 36814773) is 3-prop-2-enyl-6-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-prop-2-enyl-6-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-prop-2-enyl-6-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is C=CCn1c(=S)sc2c(=O)n(Cc3nc(CCC)no3)cnc21.
What is the InChIKey of 3-prop-2-enyl-6-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is KRHLKHMSWUQUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2S2/c1-3-5-9-16-10(21-17-9)7-18-8-15-12-11(13(18)20)23-14(22)19(12)6-4-2/h4,8H,2-3,5-7H2,1H3.
What are the key properties of 3-prop-2-enyl-6-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
3-prop-2-enyl-6-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 349.44 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-6-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 36814773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).