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

C13H8FN7O2S2 — CID 21419517

IUPAC7-fluoro-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCSc1cc2sc3ncc(C(=O)Nc4nn[nH]n4)c(=O)n3c2cc1F
InChIInChI=1S/C13H8FN7O2S2/c1-24-8-3-9-7(2-6(8)14)21-11(23)5(4-15-13(21)25-9)10(22)16-12-17-19-20-18-12/h2-4H,1H3,(H2,16,17,18,19,20,22)
InChIKeyCNDALNQRHGRDPL-UHFFFAOYSA-N
MW377.39 g/mol
LogP1.54
Rot. Bonds3

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

7-fluoro-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 21419517) has the molecular formula C13H8FN7O2S2 and a molecular weight of 377.39 g/mol. Its IUPAC name is 7-fluoro-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound Name7-fluoro-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID21419517
Molecular FormulaC13H8FN7O2S2
Molecular Weight377.39 g/mol
Exact Mass377.02
IUPAC Name7-fluoro-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCSc1cc2sc3ncc(C(=O)Nc4nn[nH]n4)c(=O)n3c2cc1F
InChIInChI=1S/C13H8FN7O2S2/c1-24-8-3-9-7(2-6(8)14)21-11(23)5(4-15-13(21)25-9)10(22)16-12-17-19-20-18-12/h2-4H,1H3,(H2,16,17,18,19,20,22)
InChIKeyCNDALNQRHGRDPL-UHFFFAOYSA-N
XLogP1.54
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of 7-fluoro-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 21419517) is 7-fluoro-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for 7-fluoro-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for 7-fluoro-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is CSc1cc2sc3ncc(C(=O)Nc4nn[nH]n4)c(=O)n3c2cc1F.
What is the InChIKey of 7-fluoro-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is CNDALNQRHGRDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN7O2S2/c1-24-8-3-9-7(2-6(8)14)21-11(23)5(4-15-13(21)25-9)10(22)16-12-17-19-20-18-12/h2-4H,1H3,(H2,16,17,18,19,20,22).
What are the key properties of 7-fluoro-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
7-fluoro-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 377.39 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 21419517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).