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

C13H9N7O2S2 — CID 21419500

IUPAC7-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCSc1ccc2sc3ncc(C(=O)Nc4nn[nH]n4)c(=O)n3c2c1
InChIInChI=1S/C13H9N7O2S2/c1-23-6-2-3-9-8(4-6)20-11(22)7(5-14-13(20)24-9)10(21)15-12-16-18-19-17-12/h2-5H,1H3,(H2,15,16,17,18,19,21)
InChIKeyHYUOUEOQFVOGBY-UHFFFAOYSA-N
MW359.40 g/mol
LogP1.40
Rot. Bonds3

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

7-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 21419500) has the molecular formula C13H9N7O2S2 and a molecular weight of 359.40 g/mol. Its IUPAC name is 7-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound Name7-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID21419500
Molecular FormulaC13H9N7O2S2
Molecular Weight359.40 g/mol
Exact Mass359.03
IUPAC Name7-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCSc1ccc2sc3ncc(C(=O)Nc4nn[nH]n4)c(=O)n3c2c1
InChIInChI=1S/C13H9N7O2S2/c1-23-6-2-3-9-8(4-6)20-11(22)7(5-14-13(20)24-9)10(21)15-12-16-18-19-17-12/h2-5H,1H3,(H2,15,16,17,18,19,21)
InChIKeyHYUOUEOQFVOGBY-UHFFFAOYSA-N
XLogP1.40
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of 7-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 21419500) is 7-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for 7-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for 7-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is CSc1ccc2sc3ncc(C(=O)Nc4nn[nH]n4)c(=O)n3c2c1.
What is the InChIKey of 7-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is HYUOUEOQFVOGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N7O2S2/c1-23-6-2-3-9-8(4-6)20-11(22)7(5-14-13(20)24-9)10(21)15-12-16-18-19-17-12/h2-5H,1H3,(H2,15,16,17,18,19,21).
What are the key properties of 7-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
7-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 359.40 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 21419500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).