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

C14H11N7O2S2 — CID 21419538

IUPAC7-methyl-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)n3c2cc1C
InChIInChI=1S/C14H11N7O2S2/c1-6-3-8-10(4-9(6)24-2)25-14-15-5-7(12(23)21(8)14)11(22)16-13-17-19-20-18-13/h3-5H,1-2H3,(H2,16,17,18,19,20,22)
InChIKeyNWZZXYXOCVFQII-UHFFFAOYSA-N
MW373.42 g/mol
LogP1.70
Rot. Bonds3

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

7-methyl-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 21419538) has the molecular formula C14H11N7O2S2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 7-methyl-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound Name7-methyl-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID21419538
Molecular FormulaC14H11N7O2S2
Molecular Weight373.42 g/mol
Exact Mass373.04
IUPAC Name7-methyl-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)n3c2cc1C
InChIInChI=1S/C14H11N7O2S2/c1-6-3-8-10(4-9(6)24-2)25-14-15-5-7(12(23)21(8)14)11(22)16-13-17-19-20-18-13/h3-5H,1-2H3,(H2,16,17,18,19,20,22)
InChIKeyNWZZXYXOCVFQII-UHFFFAOYSA-N
XLogP1.70
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(5-Tetrazolyl)-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 12857961
7,9-dimethyl-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 12956488
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-trifluoromethyl-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419528
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
4-oxo-N-(2H-tetrazol-5-yl)-8-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 150950340
4-oxo-7-propan-2-yl-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 21419489
N-(5-tetrazolyl)-7-amino-8-methyl-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419491

Frequently Asked Questions

What is the IUPAC name of 7-methyl-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of 7-methyl-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 21419538) is 7-methyl-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-methyl-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for 7-methyl-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)n3c2cc1C.
What is the InChIKey of 7-methyl-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is NWZZXYXOCVFQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N7O2S2/c1-6-3-8-10(4-9(6)24-2)25-14-15-5-7(12(23)21(8)14)11(22)16-13-17-19-20-18-13/h3-5H,1-2H3,(H2,16,17,18,19,20,22).
What are the key properties of 7-methyl-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
7-methyl-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 373.42 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-8-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 21419538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).