3-phenyl-7-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C20H14N6OS2 — CID 2415764

IUPAC3-phenyl-7-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CSc2nnnn2-c2ccccc2)nc2scc(-c3ccccc3)n12
InChIInChI=1S/C20H14N6OS2/c27-18-11-15(12-28-20-22-23-24-26(20)16-9-5-2-6-10-16)21-19-25(18)17(13-29-19)14-7-3-1-4-8-14/h1-11,13H,12H2
InChIKeyNEIGQANJLWMDKH-UHFFFAOYSA-N
MW418.51 g/mol
LogP3.69
Rot. Bonds5

About 3-phenyl-7-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

3-phenyl-7-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 2415764) has the molecular formula C20H14N6OS2 and a molecular weight of 418.51 g/mol. Its IUPAC name is 3-phenyl-7-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-phenyl-7-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID2415764
Molecular FormulaC20H14N6OS2
Molecular Weight418.51 g/mol
Exact Mass418.07
IUPAC Name3-phenyl-7-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CSc2nnnn2-c2ccccc2)nc2scc(-c3ccccc3)n12
InChIInChI=1S/C20H14N6OS2/c27-18-11-15(12-28-20-22-23-24-26(20)16-9-5-2-6-10-16)21-19-25(18)17(13-29-19)14-7-3-1-4-8-14/h1-11,13H,12H2
InChIKeyNEIGQANJLWMDKH-UHFFFAOYSA-N
XLogP3.69
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

7-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2415936
5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1H-tetrazolo[1,5-a]pyrimidin-7-one
CID 941018
2-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-thiazole
CID 972372
3-methyl-7-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51245326
7-[(dibenzylamino)methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 50802741
4-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 9330004
N-[3-[5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]tetrazol-1-yl]phenyl]acetamide
CID 46572672
7-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42986343
2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid
CID 43538118
2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]anthracene-9,10-dione
CID 71343927
2-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51216820
3-methyl-7-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 8002302

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-7-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 3-phenyl-7-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 2415764) is 3-phenyl-7-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 3-phenyl-7-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 3-phenyl-7-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=c1cc(CSc2nnnn2-c2ccccc2)nc2scc(-c3ccccc3)n12.
What is the InChIKey of 3-phenyl-7-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is NEIGQANJLWMDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6OS2/c27-18-11-15(12-28-20-22-23-24-26(20)16-9-5-2-6-10-16)21-19-25(18)17(13-29-19)14-7-3-1-4-8-14/h1-11,13H,12H2.
What are the key properties of 3-phenyl-7-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
3-phenyl-7-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 418.51 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-7-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 2415764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).