7,9-dimethyl-3-(tetrazol-1-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one

C13H10N6OS — CID 57231323

IUPAC7,9-dimethyl-3-(tetrazol-1-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCc1cc(C)c2sc3ncc(-n4cnnn4)c(=O)n3c2c1
InChIInChI=1S/C13H10N6OS/c1-7-3-8(2)11-9(4-7)19-12(20)10(5-14-13(19)21-11)18-6-15-16-17-18/h3-6H,1-2H3
InChIKeyHJLCQGITRNNMFX-UHFFFAOYSA-N
MW298.33 g/mol
LogP1.50
Rot. Bonds1

About 7,9-dimethyl-3-(tetrazol-1-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one

7,9-dimethyl-3-(tetrazol-1-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 57231323) has the molecular formula C13H10N6OS and a molecular weight of 298.33 g/mol. Its IUPAC name is 7,9-dimethyl-3-(tetrazol-1-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name7,9-dimethyl-3-(tetrazol-1-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID57231323
Molecular FormulaC13H10N6OS
Molecular Weight298.33 g/mol
Exact Mass298.06
IUPAC Name7,9-dimethyl-3-(tetrazol-1-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCc1cc(C)c2sc3ncc(-n4cnnn4)c(=O)n3c2c1
InChIInChI=1S/C13H10N6OS/c1-7-3-8(2)11-9(4-7)19-12(20)10(5-14-13(19)21-11)18-6-15-16-17-18/h3-6H,1-2H3
InChIKeyHJLCQGITRNNMFX-UHFFFAOYSA-N
XLogP1.50
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7,9-dimethyl-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 12956488
Methyl 2-[5,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940814
Ethyl 2-[5,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940841
N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide
CID 43943215

Frequently Asked Questions

What is the IUPAC name of 7,9-dimethyl-3-(tetrazol-1-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 7,9-dimethyl-3-(tetrazol-1-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one (CID 57231323) is 7,9-dimethyl-3-(tetrazol-1-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 7,9-dimethyl-3-(tetrazol-1-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 7,9-dimethyl-3-(tetrazol-1-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one is Cc1cc(C)c2sc3ncc(-n4cnnn4)c(=O)n3c2c1.
What is the InChIKey of 7,9-dimethyl-3-(tetrazol-1-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is HJLCQGITRNNMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6OS/c1-7-3-8(2)11-9(4-7)19-12(20)10(5-14-13(19)21-11)18-6-15-16-17-18/h3-6H,1-2H3.
What are the key properties of 7,9-dimethyl-3-(tetrazol-1-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
7,9-dimethyl-3-(tetrazol-1-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 298.33 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dimethyl-3-(tetrazol-1-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 57231323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).