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

C13H10N8O2S2 — CID 21419527

IUPAC7-amino-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)n3c2cc1N
InChIInChI=1S/C13H10N8O2S2/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,14H2,1H3,(H2,16,17,18,19,20,22)
InChIKeyGAJZLCRHGLMINU-UHFFFAOYSA-N
MW374.41 g/mol
LogP0.98
Rot. Bonds3

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

7-amino-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 21419527) has the molecular formula C13H10N8O2S2 and a molecular weight of 374.41 g/mol. Its IUPAC name is 7-amino-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound Name7-amino-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID21419527
Molecular FormulaC13H10N8O2S2
Molecular Weight374.41 g/mol
Exact Mass374.04
IUPAC Name7-amino-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)n3c2cc1N
InChIInChI=1S/C13H10N8O2S2/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,14H2,1H3,(H2,16,17,18,19,20,22)
InChIKeyGAJZLCRHGLMINU-UHFFFAOYSA-N
XLogP0.98
TPSA143.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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)-7,8-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)-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-amino-8-methyl-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419491
7-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 21419500
N-(5-tetrazolyl)-7-chloro-8-methylthio-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419504
N-(5-tetrazolyl)-7-amino-8-chloro-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419509

Frequently Asked Questions

What is the IUPAC name of 7-amino-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of 7-amino-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 21419527) is 7-amino-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-amino-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for 7-amino-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)n3c2cc1N.
What is the InChIKey of 7-amino-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is GAJZLCRHGLMINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N8O2S2/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,14H2,1H3,(H2,16,17,18,19,20,22).
What are the key properties of 7-amino-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
7-amino-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 374.41 g/mol, XLogP of 0.98, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 21419527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).