2-ethyl-7-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C12H12N4OS3 — CID 8004965

IUPAC2-ethyl-7-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CSc3nc(C)cs3)nc2s1
InChIInChI=1S/C12H12N4OS3/c1-3-9-15-16-10(17)4-8(14-11(16)20-9)6-19-12-13-7(2)5-18-12/h4-5H,3,6H2,1-2H3
InChIKeyVTOONRHIWNLWKN-UHFFFAOYSA-N
MW324.46 g/mol
LogP2.77
Rot. Bonds4

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

2-ethyl-7-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 8004965) has the molecular formula C12H12N4OS3 and a molecular weight of 324.46 g/mol. Its IUPAC name is 2-ethyl-7-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-ethyl-7-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID8004965
Molecular FormulaC12H12N4OS3
Molecular Weight324.46 g/mol
Exact Mass324.02
IUPAC Name2-ethyl-7-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CSc3nc(C)cs3)nc2s1
InChIInChI=1S/C12H12N4OS3/c1-3-9-15-16-10(17)4-8(14-11(16)20-9)6-19-12-13-7(2)5-18-12/h4-5H,3,6H2,1-2H3
InChIKeyVTOONRHIWNLWKN-UHFFFAOYSA-N
XLogP2.77
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-ethyl-7-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 8004965) is 2-ethyl-7-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-ethyl-7-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-ethyl-7-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1nn2c(=O)cc(CSc3nc(C)cs3)nc2s1.
What is the InChIKey of 2-ethyl-7-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is VTOONRHIWNLWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS3/c1-3-9-15-16-10(17)4-8(14-11(16)20-9)6-19-12-13-7(2)5-18-12/h4-5H,3,6H2,1-2H3.
What are the key properties of 2-ethyl-7-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-ethyl-7-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 324.46 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 8004965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).