7,8-dimethyl-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one

C13H10N6OS — CID 12956487

IUPAC7,8-dimethyl-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCc1cc2sc3ncc(-c4nn[nH]n4)c(=O)n3c2cc1C
InChIInChI=1S/C13H10N6OS/c1-6-3-9-10(4-7(6)2)21-13-14-5-8(12(20)19(9)13)11-15-17-18-16-11/h3-5H,1-2H3,(H,15,16,17,18)
InChIKeyIEJQAWCQSCHAGS-UHFFFAOYSA-N
MW298.33 g/mol
LogP1.71
Rot. Bonds1

About 7,8-dimethyl-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one

7,8-dimethyl-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 12956487) has the molecular formula C13H10N6OS and a molecular weight of 298.33 g/mol. Its IUPAC name is 7,8-dimethyl-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name7,8-dimethyl-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID12956487
Molecular FormulaC13H10N6OS
Molecular Weight298.33 g/mol
Exact Mass298.06
IUPAC Name7,8-dimethyl-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCc1cc2sc3ncc(-c4nn[nH]n4)c(=O)n3c2cc1C
InChIInChI=1S/C13H10N6OS/c1-6-3-9-10(4-7(6)2)21-13-14-5-8(12(20)19(9)13)11-15-17-18-16-11/h3-5H,1-2H3,(H,15,16,17,18)
InChIKeyIEJQAWCQSCHAGS-UHFFFAOYSA-N
XLogP1.71
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 7,8-dimethyl-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one (CID 12956487) is 7,8-dimethyl-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 7,8-dimethyl-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 7,8-dimethyl-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one is Cc1cc2sc3ncc(-c4nn[nH]n4)c(=O)n3c2cc1C.
What is the InChIKey of 7,8-dimethyl-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is IEJQAWCQSCHAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6OS/c1-6-3-9-10(4-7(6)2)21-13-14-5-8(12(20)19(9)13)11-15-17-18-16-11/h3-5H,1-2H3,(H,15,16,17,18).
What are the key properties of 7,8-dimethyl-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
7,8-dimethyl-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 298.33 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 12956487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).