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

C12H7FN8O2S — CID 21419529

IUPAC7-amino-8-fluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESNc1cc2c(cc1F)sc1ncc(C(=O)Nc3nn[nH]n3)c(=O)n12
InChIInChI=1S/C12H7FN8O2S/c13-5-1-8-7(2-6(5)14)21-10(23)4(3-15-12(21)24-8)9(22)16-11-17-19-20-18-11/h1-3H,14H2,(H2,16,17,18,19,20,22)
InChIKeyQCFYASYBZBZXJO-UHFFFAOYSA-N
MW346.31 g/mol
LogP0.40
Rot. Bonds2

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

7-amino-8-fluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 21419529) has the molecular formula C12H7FN8O2S and a molecular weight of 346.31 g/mol. Its IUPAC name is 7-amino-8-fluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound Name7-amino-8-fluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID21419529
Molecular FormulaC12H7FN8O2S
Molecular Weight346.31 g/mol
Exact Mass346.04
IUPAC Name7-amino-8-fluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESNc1cc2c(cc1F)sc1ncc(C(=O)Nc3nn[nH]n3)c(=O)n12
InChIInChI=1S/C12H7FN8O2S/c13-5-1-8-7(2-6(5)14)21-10(23)4(3-15-12(21)24-8)9(22)16-11-17-19-20-18-11/h1-3H,14H2,(H2,16,17,18,19,20,22)
InChIKeyQCFYASYBZBZXJO-UHFFFAOYSA-N
XLogP0.40
TPSA143.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(5-Tetrazolyl)-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 12857961
N-(5-tetrazolyl)-7-chloro-8-fluoro-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419494
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-fluoro-8-chloro-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419521
N-(5-tetrazolyl)-7-trifluoromethyl-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419528
N-(5-tetrazolyl)-7-nitro-8-fluoro-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419535
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
7-fluoro-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide
CID 23332836

Frequently Asked Questions

What is the IUPAC name of 7-amino-8-fluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of 7-amino-8-fluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 21419529) is 7-amino-8-fluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for 7-amino-8-fluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for 7-amino-8-fluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is Nc1cc2c(cc1F)sc1ncc(C(=O)Nc3nn[nH]n3)c(=O)n12.
What is the InChIKey of 7-amino-8-fluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is QCFYASYBZBZXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FN8O2S/c13-5-1-8-7(2-6(5)14)21-10(23)4(3-15-12(21)24-8)9(22)16-11-17-19-20-18-11/h1-3H,14H2,(H2,16,17,18,19,20,22).
What are the key properties of 7-amino-8-fluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
7-amino-8-fluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 346.31 g/mol, XLogP of 0.40, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-8-fluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 21419529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).