8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

C14H8F3N7O2S2 — CID 21419516

IUPAC8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCSc1cc2sc3ncc(C(=O)Nc4nn[nH]n4)c(=O)n3c2cc1C(F)(F)F
InChIInChI=1S/C14H8F3N7O2S2/c1-27-8-3-9-7(2-6(8)14(15,16)17)24-11(26)5(4-18-13(24)28-9)10(25)19-12-20-22-23-21-12/h2-4H,1H3,(H2,19,20,21,22,23,25)
InChIKeyFUBNOYVCJPVATG-UHFFFAOYSA-N
MW427.39 g/mol
LogP2.42
Rot. Bonds3

About 8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 21419516) has the molecular formula C14H8F3N7O2S2 and a molecular weight of 427.39 g/mol. Its IUPAC name is 8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound Name8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID21419516
Molecular FormulaC14H8F3N7O2S2
Molecular Weight427.39 g/mol
Exact Mass427.01
IUPAC Name8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCSc1cc2sc3ncc(C(=O)Nc4nn[nH]n4)c(=O)n3c2cc1C(F)(F)F
InChIInChI=1S/C14H8F3N7O2S2/c1-27-8-3-9-7(2-6(8)14(15,16)17)24-11(26)5(4-18-13(24)28-9)10(25)19-12-20-22-23-21-12/h2-4H,1H3,(H2,19,20,21,22,23,25)
InChIKeyFUBNOYVCJPVATG-UHFFFAOYSA-N
XLogP2.42
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of 8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 21419516) is 8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for 8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for 8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is CSc1cc2sc3ncc(C(=O)Nc4nn[nH]n4)c(=O)n3c2cc1C(F)(F)F.
What is the InChIKey of 8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is FUBNOYVCJPVATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N7O2S2/c1-27-8-3-9-7(2-6(8)14(15,16)17)24-11(26)5(4-18-13(24)28-9)10(25)19-12-20-22-23-21-12/h2-4H,1H3,(H2,19,20,21,22,23,25).
What are the key properties of 8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 427.39 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 21419516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).