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

C12H5ClFN7O2S — CID 21419521

IUPAC8-chloro-7-fluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESO=C(Nc1nn[nH]n1)c1cnc2sc3cc(Cl)c(F)cc3n2c1=O
InChIInChI=1S/C12H5ClFN7O2S/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,(H2,16,17,18,19,20,22)
InChIKeyHNKPBVRCNDYXTR-UHFFFAOYSA-N
MW365.74 g/mol
LogP1.47
Rot. Bonds2

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

8-chloro-7-fluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 21419521) has the molecular formula C12H5ClFN7O2S and a molecular weight of 365.74 g/mol. Its IUPAC name is 8-chloro-7-fluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound Name8-chloro-7-fluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID21419521
Molecular FormulaC12H5ClFN7O2S
Molecular Weight365.74 g/mol
Exact Mass364.99
IUPAC Name8-chloro-7-fluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESO=C(Nc1nn[nH]n1)c1cnc2sc3cc(Cl)c(F)cc3n2c1=O
InChIInChI=1S/C12H5ClFN7O2S/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,(H2,16,17,18,19,20,22)
InChIKeyHNKPBVRCNDYXTR-UHFFFAOYSA-N
XLogP1.47
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.74
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-fluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of 8-chloro-7-fluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 21419521) is 8-chloro-7-fluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for 8-chloro-7-fluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for 8-chloro-7-fluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is O=C(Nc1nn[nH]n1)c1cnc2sc3cc(Cl)c(F)cc3n2c1=O.
What is the InChIKey of 8-chloro-7-fluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is HNKPBVRCNDYXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5ClFN7O2S/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,(H2,16,17,18,19,20,22).
What are the key properties of 8-chloro-7-fluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
8-chloro-7-fluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 365.74 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-fluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 21419521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).