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

C13H8ClN7O2S2 — CID 21419504

IUPAC7-chloro-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCSc1cc2sc3ncc(C(=O)Nc4nn[nH]n4)c(=O)n3c2cc1Cl
InChIInChI=1S/C13H8ClN7O2S2/c1-24-8-3-9-7(2-6(8)14)21-11(23)5(4-15-13(21)25-9)10(22)16-12-17-19-20-18-12/h2-4H,1H3,(H2,16,17,18,19,20,22)
InChIKeyXBAXBRWQYIVALL-UHFFFAOYSA-N
MW393.84 g/mol
LogP2.05
Rot. Bonds3

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

7-chloro-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 21419504) has the molecular formula C13H8ClN7O2S2 and a molecular weight of 393.84 g/mol. Its IUPAC name is 7-chloro-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound Name7-chloro-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID21419504
Molecular FormulaC13H8ClN7O2S2
Molecular Weight393.84 g/mol
Exact Mass392.99
IUPAC Name7-chloro-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCSc1cc2sc3ncc(C(=O)Nc4nn[nH]n4)c(=O)n3c2cc1Cl
InChIInChI=1S/C13H8ClN7O2S2/c1-24-8-3-9-7(2-6(8)14)21-11(23)5(4-15-13(21)25-9)10(22)16-12-17-19-20-18-12/h2-4H,1H3,(H2,16,17,18,19,20,22)
InChIKeyXBAXBRWQYIVALL-UHFFFAOYSA-N
XLogP2.05
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.84
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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-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)-7,8-dichloro-4-oxo-4H-pyrimido[2,1-b]-benzothiazole-3-carboxamide
CID 21419493
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)-7-amino-8-methylthio-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419527
N-(5-tetrazolyl)-8-chloro-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419536

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of 7-chloro-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 21419504) is 7-chloro-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for 7-chloro-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for 7-chloro-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is CSc1cc2sc3ncc(C(=O)Nc4nn[nH]n4)c(=O)n3c2cc1Cl.
What is the InChIKey of 7-chloro-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is XBAXBRWQYIVALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN7O2S2/c1-24-8-3-9-7(2-6(8)14)21-11(23)5(4-15-13(21)25-9)10(22)16-12-17-19-20-18-12/h2-4H,1H3,(H2,16,17,18,19,20,22).
What are the key properties of 7-chloro-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
7-chloro-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 393.84 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 21419504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).