2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one

C20H16N6OS2 — CID 2548836

IUPAC2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCc1ccc(-n2nnnc2SCc2cc(=O)n3c(n2)sc2ccccc23)c(C)c1
InChIInChI=1S/C20H16N6OS2/c1-12-7-8-15(13(2)9-12)26-20(22-23-24-26)28-11-14-10-18(27)25-16-5-3-4-6-17(16)29-19(25)21-14/h3-10H,11H2,1-2H3
InChIKeyBRDSSRJGCUSPPS-UHFFFAOYSA-N
MW420.52 g/mol
LogP3.79
Rot. Bonds4

About 2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one

2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 2548836) has the molecular formula C20H16N6OS2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID2548836
Molecular FormulaC20H16N6OS2
Molecular Weight420.52 g/mol
Exact Mass420.08
IUPAC Name2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCc1ccc(-n2nnnc2SCc2cc(=O)n3c(n2)sc2ccccc23)c(C)c1
InChIInChI=1S/C20H16N6OS2/c1-12-7-8-15(13(2)9-12)26-20(22-23-24-26)28-11-14-10-18(27)25-16-5-3-4-6-17(16)29-19(25)21-14/h3-10H,11H2,1-2H3
InChIKeyBRDSSRJGCUSPPS-UHFFFAOYSA-N
XLogP3.79
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one (CID 2548836) is 2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one is Cc1ccc(-n2nnnc2SCc2cc(=O)n3c(n2)sc2ccccc23)c(C)c1.
What is the InChIKey of 2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is BRDSSRJGCUSPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6OS2/c1-12-7-8-15(13(2)9-12)26-20(22-23-24-26)28-11-14-10-18(27)25-16-5-3-4-6-17(16)29-19(25)21-14/h3-10H,11H2,1-2H3.
What are the key properties of 2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 420.52 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 2548836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).