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

C13H6F3N7O2S — CID 21419528

IUPAC4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESO=C(Nc1nn[nH]n1)c1cnc2sc3ccc(C(F)(F)F)cc3n2c1=O
InChIInChI=1S/C13H6F3N7O2S/c14-13(15,16)5-1-2-8-7(3-5)23-10(25)6(4-17-12(23)26-8)9(24)18-11-19-21-22-20-11/h1-4H,(H2,18,19,20,21,22,24)
InChIKeyYMYONSZWXVVMPZ-UHFFFAOYSA-N
MW381.30 g/mol
LogP1.69
Rot. Bonds2

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

4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 21419528) has the molecular formula C13H6F3N7O2S and a molecular weight of 381.30 g/mol. Its IUPAC name is 4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound Name4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID21419528
Molecular FormulaC13H6F3N7O2S
Molecular Weight381.30 g/mol
Exact Mass381.03
IUPAC Name4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESO=C(Nc1nn[nH]n1)c1cnc2sc3ccc(C(F)(F)F)cc3n2c1=O
InChIInChI=1S/C13H6F3N7O2S/c14-13(15,16)5-1-2-8-7(3-5)23-10(25)6(4-17-12(23)26-8)9(24)18-11-19-21-22-20-11/h1-4H,(H2,18,19,20,21,22,24)
InChIKeyYMYONSZWXVVMPZ-UHFFFAOYSA-N
XLogP1.69
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-Tetrazolyl)-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 12857961
4-oxo-N-[3-(trifluoromethyl)phenyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 126471055
N-(5-tetrazolyl)-7,8-difluoro-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419501
7-fluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 21419507
N-(5-tetrazolyl)-7-trifluoromethyl-8-methylthio-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419516
N-(5-tetrazolyl)-7-fluoro-8-methylthio-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419517
N-(5-tetrazolyl)-7-amino-8-fluoro-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419529
N-(5-tetrazolyl)-8-fluoro-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419540
N-(5-tetrazolyl)-7-trifluoromethyl-8-fluoro-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419546
1-oxo-N-(2H-tetrazol-5-yl)-8-(trifluoromethyl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide
CID 70568977
4-oxo-N-(2H-tetrazol-5-yl)-8-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 150950340
4-oxo-7-propan-2-yl-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 21419489

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of 4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 21419528) is 4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for 4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for 4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is O=C(Nc1nn[nH]n1)c1cnc2sc3ccc(C(F)(F)F)cc3n2c1=O.
What is the InChIKey of 4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is YMYONSZWXVVMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3N7O2S/c14-13(15,16)5-1-2-8-7(3-5)23-10(25)6(4-17-12(23)26-8)9(24)18-11-19-21-22-20-11/h1-4H,(H2,18,19,20,21,22,24).
What are the key properties of 4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 381.30 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-(2H-tetrazol-5-yl)-7-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 21419528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).