7-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine

C13H8BrN7S3 — CID 133464852

IUPAC7-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
SMILESCSc1nc2ncnc(Sc3nnnn3-c3ccc(Br)cc3)c2s1
InChIInChI=1S/C13H8BrN7S3/c1-22-13-17-10-9(23-13)11(16-6-15-10)24-12-18-19-20-21(12)8-4-2-7(14)3-5-8/h2-6H,1H3
InChIKeyVNZPEJDRMPZRSO-UHFFFAOYSA-N
MW438.36 g/mol
LogP3.70
Rot. Bonds4

About 7-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine

7-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine (PubChem CID 133464852) has the molecular formula C13H8BrN7S3 and a molecular weight of 438.36 g/mol. Its IUPAC name is 7-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name7-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
PubChem CID133464852
Molecular FormulaC13H8BrN7S3
Molecular Weight438.36 g/mol
Exact Mass436.92
IUPAC Name7-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
SMILESCSc1nc2ncnc(Sc3nnnn3-c3ccc(Br)cc3)c2s1
InChIInChI=1S/C13H8BrN7S3/c1-22-13-17-10-9(23-13)11(16-6-15-10)24-12-18-19-20-21(12)8-4-2-7(14)3-5-8/h2-6H,1H3
InChIKeyVNZPEJDRMPZRSO-UHFFFAOYSA-N
XLogP3.70
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.36
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

7-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
CID 133427537
7-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
CID 133426922
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole
CID 18708376
7-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
CID 133426794
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-6-methylsulfonyl-1,3-benzothiazole
CID 18708548
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole
CID 133464829
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-4-phenyl-1,3-thiazole
CID 18778747
6-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-5-chloropyridine-3-carbonitrile
CID 133464853
2-methylsulfanyl-7-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-[1,3]thiazolo[4,5-d]pyrimidine
CID 133444025
7-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 133464815
7-ethyl-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
CID 139355810
4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole
CID 18709404

Frequently Asked Questions

What is the IUPAC name of 7-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine?
The IUPAC name of 7-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine (CID 133464852) is 7-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine.
What is the SMILES notation for 7-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine?
The canonical SMILES for 7-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine is CSc1nc2ncnc(Sc3nnnn3-c3ccc(Br)cc3)c2s1.
What is the InChIKey of 7-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine?
The InChIKey is VNZPEJDRMPZRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN7S3/c1-22-13-17-10-9(23-13)11(16-6-15-10)24-12-18-19-20-21(12)8-4-2-7(14)3-5-8/h2-6H,1H3.
What are the key properties of 7-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine?
7-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine has a molecular weight of 438.36 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine is sourced from PubChem (CID 133464852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).