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

C12H5Cl2N7O2S — CID 21419493

IUPAC7,8-dichloro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESO=C(Nc1nn[nH]n1)c1cnc2sc3cc(Cl)c(Cl)cc3n2c1=O
InChIInChI=1S/C12H5Cl2N7O2S/c13-5-1-7-8(2-6(5)14)24-12-15-3-4(10(23)21(7)12)9(22)16-11-17-19-20-18-11/h1-3H,(H2,16,17,18,19,20,22)
InChIKeyFLOFDYSWMHODOC-UHFFFAOYSA-N
MW382.19 g/mol
LogP1.98
Rot. Bonds2

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

7,8-dichloro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 21419493) has the molecular formula C12H5Cl2N7O2S and a molecular weight of 382.19 g/mol. Its IUPAC name is 7,8-dichloro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound Name7,8-dichloro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID21419493
Molecular FormulaC12H5Cl2N7O2S
Molecular Weight382.19 g/mol
Exact Mass380.96
IUPAC Name7,8-dichloro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESO=C(Nc1nn[nH]n1)c1cnc2sc3cc(Cl)c(Cl)cc3n2c1=O
InChIInChI=1S/C12H5Cl2N7O2S/c13-5-1-7-8(2-6(5)14)24-12-15-3-4(10(23)21(7)12)9(22)16-11-17-19-20-18-11/h1-3H,(H2,16,17,18,19,20,22)
InChIKeyFLOFDYSWMHODOC-UHFFFAOYSA-N
XLogP1.98
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.19
LogP ≤ 51.98
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
N-(5-tetrazolyl)-7-chloro-8-fluoro-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419494
N-(5-tetrazolyl)-7-fluoro-8-chloro-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419521
N-(5-tetrazolyl)-7-nitro-8-chloro-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419499
N-(5-tetrazolyl)-7-chloro-8-methylthio-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419504
N-(5-Tetrazolyl)-7-chloro-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419508
N-(5-tetrazolyl)-7-amino-8-chloro-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419509
N-(5-tetrazolyl)-8-chloro-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419536
8-chloro-7-methyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 21419549
7-chloro-1-oxo-N-(2H-tetrazol-5-yl)pyrimido[6,1-b][1,3]benzothiazole-4-carboxamide
CID 23332807

Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of 7,8-dichloro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 21419493) is 7,8-dichloro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for 7,8-dichloro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for 7,8-dichloro-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(Cl)cc3n2c1=O.
What is the InChIKey of 7,8-dichloro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is FLOFDYSWMHODOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl2N7O2S/c13-5-1-7-8(2-6(5)14)24-12-15-3-4(10(23)21(7)12)9(22)16-11-17-19-20-18-11/h1-3H,(H2,16,17,18,19,20,22).
What are the key properties of 7,8-dichloro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
7,8-dichloro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 382.19 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 21419493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).