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

C15H13N7O2S — CID 21419510

IUPAC4-oxo-8-propan-2-yl-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCC(C)c1ccc2c(c1)sc1ncc(C(=O)Nc3nn[nH]n3)c(=O)n12
InChIInChI=1S/C15H13N7O2S/c1-7(2)8-3-4-10-11(5-8)25-15-16-6-9(13(24)22(10)15)12(23)17-14-18-20-21-19-14/h3-7H,1-2H3,(H2,17,18,19,20,21,23)
InChIKeyWNELUHBKYNXWPL-UHFFFAOYSA-N
MW355.38 g/mol
LogP1.80
Rot. Bonds3

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

4-oxo-8-propan-2-yl-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 21419510) has the molecular formula C15H13N7O2S and a molecular weight of 355.38 g/mol. Its IUPAC name is 4-oxo-8-propan-2-yl-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound Name4-oxo-8-propan-2-yl-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID21419510
Molecular FormulaC15H13N7O2S
Molecular Weight355.38 g/mol
Exact Mass355.09
IUPAC Name4-oxo-8-propan-2-yl-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCC(C)c1ccc2c(c1)sc1ncc(C(=O)Nc3nn[nH]n3)c(=O)n12
InChIInChI=1S/C15H13N7O2S/c1-7(2)8-3-4-10-11(5-8)25-15-16-6-9(13(24)22(10)15)12(23)17-14-18-20-21-19-14/h3-7H,1-2H3,(H2,17,18,19,20,21,23)
InChIKeyWNELUHBKYNXWPL-UHFFFAOYSA-N
XLogP1.80
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-8-propan-2-yl-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of 4-oxo-8-propan-2-yl-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 21419510) is 4-oxo-8-propan-2-yl-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for 4-oxo-8-propan-2-yl-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for 4-oxo-8-propan-2-yl-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is CC(C)c1ccc2c(c1)sc1ncc(C(=O)Nc3nn[nH]n3)c(=O)n12.
What is the InChIKey of 4-oxo-8-propan-2-yl-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is WNELUHBKYNXWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N7O2S/c1-7(2)8-3-4-10-11(5-8)25-15-16-6-9(13(24)22(10)15)12(23)17-14-18-20-21-19-14/h3-7H,1-2H3,(H2,17,18,19,20,21,23).
What are the key properties of 4-oxo-8-propan-2-yl-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
4-oxo-8-propan-2-yl-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 355.38 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-8-propan-2-yl-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 21419510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).