6,7-dimethoxy-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3H-quinazolin-4-one

C19H15N5O3S2 — CID 135892282

IUPAC6,7-dimethoxy-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESCOc1cc2nc(CSc3nnc4sc5ccccc5n34)[nH]c(=O)c2cc1OC
InChIInChI=1S/C19H15N5O3S2/c1-26-13-7-10-11(8-14(13)27-2)20-16(21-17(10)25)9-28-18-22-23-19-24(18)12-5-3-4-6-15(12)29-19/h3-8H,9H2,1-2H3,(H,20,21,25)
InChIKeyKFYYYGDILIVVIK-UHFFFAOYSA-N
MW425.50 g/mol
LogP3.49
Rot. Bonds5

About 6,7-dimethoxy-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3H-quinazolin-4-one

6,7-dimethoxy-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3H-quinazolin-4-one (PubChem CID 135892282) has the molecular formula C19H15N5O3S2 and a molecular weight of 425.50 g/mol. Its IUPAC name is 6,7-dimethoxy-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6,7-dimethoxy-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3H-quinazolin-4-one
PubChem CID135892282
Molecular FormulaC19H15N5O3S2
Molecular Weight425.50 g/mol
Exact Mass425.06
IUPAC Name6,7-dimethoxy-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESCOc1cc2nc(CSc3nnc4sc5ccccc5n34)[nH]c(=O)c2cc1OC
InChIInChI=1S/C19H15N5O3S2/c1-26-13-7-10-11(8-14(13)27-2)20-16(21-17(10)25)9-28-18-22-23-19-24(18)12-5-3-4-6-15(12)29-19/h3-8H,9H2,1-2H3,(H,20,21,25)
InChIKeyKFYYYGDILIVVIK-UHFFFAOYSA-N
XLogP3.49
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6,7-dimethoxy-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3H-quinazolin-4-one with MolForge

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Related Compounds

1-(1H-benzimidazol-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 687970
6,7-dimethoxy-2-[(4-methyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 175331282
1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
CID 982880
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135585229
2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2122459
6,7-dimethoxy-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135718128
2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135746075
2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135517989
2-[(6-chloro-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 175331280
1-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 30050974
2-[[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135957127
6,7-dimethoxy-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135530355

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3H-quinazolin-4-one?
The IUPAC name of 6,7-dimethoxy-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3H-quinazolin-4-one (CID 135892282) is 6,7-dimethoxy-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 6,7-dimethoxy-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3H-quinazolin-4-one?
The canonical SMILES for 6,7-dimethoxy-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3H-quinazolin-4-one is COc1cc2nc(CSc3nnc4sc5ccccc5n34)[nH]c(=O)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3H-quinazolin-4-one?
The InChIKey is KFYYYGDILIVVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O3S2/c1-26-13-7-10-11(8-14(13)27-2)20-16(21-17(10)25)9-28-18-22-23-19-24(18)12-5-3-4-6-15(12)29-19/h3-8H,9H2,1-2H3,(H,20,21,25).
What are the key properties of 6,7-dimethoxy-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3H-quinazolin-4-one?
6,7-dimethoxy-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3H-quinazolin-4-one has a molecular weight of 425.50 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 135892282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).