3-methyl-7-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C12H14N6OS2 — CID 51245326

IUPAC3-methyl-7-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CSc3nnnn3C(C)C)cc(=O)n12
InChIInChI=1S/C12H14N6OS2/c1-7(2)18-12(14-15-16-18)21-6-9-4-10(19)17-8(3)5-20-11(17)13-9/h4-5,7H,6H2,1-3H3
InChIKeyJHKRMOGEXRFLRG-UHFFFAOYSA-N
MW322.42 g/mol
LogP1.92
Rot. Bonds4

About 3-methyl-7-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

3-methyl-7-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 51245326) has the molecular formula C12H14N6OS2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 3-methyl-7-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-methyl-7-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID51245326
Molecular FormulaC12H14N6OS2
Molecular Weight322.42 g/mol
Exact Mass322.07
IUPAC Name3-methyl-7-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CSc3nnnn3C(C)C)cc(=O)n12
InChIInChI=1S/C12H14N6OS2/c1-7(2)18-12(14-15-16-18)21-6-9-4-10(19)17-8(3)5-20-11(17)13-9/h4-5,7H,6H2,1-3H3
InChIKeyJHKRMOGEXRFLRG-UHFFFAOYSA-N
XLogP1.92
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

6-methyl-2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51245265
7-(1-aminopropan-2-ylsulfanylmethyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 66219107
7-[(4-tert-butylphenyl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42988467
2-methyl-N-[5-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 20939498
3-methyl-7-(phthalazin-1-ylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42946221
7-[[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46814969
7-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 94805990
7-[(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46815310
7-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42951128
3-phenyl-7-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2415764
(2S)-2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]propanoic acid
CID 104876458
7-[[4-(1-aminoethyl)triazol-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 114419848

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 3-methyl-7-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 51245326) is 3-methyl-7-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 3-methyl-7-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 3-methyl-7-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1csc2nc(CSc3nnnn3C(C)C)cc(=O)n12.
What is the InChIKey of 3-methyl-7-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is JHKRMOGEXRFLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6OS2/c1-7(2)18-12(14-15-16-18)21-6-9-4-10(19)17-8(3)5-20-11(17)13-9/h4-5,7H,6H2,1-3H3.
What are the key properties of 3-methyl-7-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
3-methyl-7-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 322.42 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 51245326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).