1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone

C18H15N3O3S2 — CID 982880

IUPAC1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc3sc4ccccc4n23)cc1OC
InChIInChI=1S/C18H15N3O3S2/c1-23-14-8-7-11(9-15(14)24-2)13(22)10-25-17-19-20-18-21(17)12-5-3-4-6-16(12)26-18/h3-9H,10H2,1-2H3
InChIKeyDBKTVTICEVIVAO-UHFFFAOYSA-N
MW385.47 g/mol
LogP3.94
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone

1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone (PubChem CID 982880) has the molecular formula C18H15N3O3S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
PubChem CID982880
Molecular FormulaC18H15N3O3S2
Molecular Weight385.47 g/mol
Exact Mass385.06
IUPAC Name1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc3sc4ccccc4n23)cc1OC
InChIInChI=1S/C18H15N3O3S2/c1-23-14-8-7-11(9-15(14)24-2)13(22)10-25-17-19-20-18-21(17)12-5-3-4-6-16(12)26-18/h3-9H,10H2,1-2H3
InChIKeyDBKTVTICEVIVAO-UHFFFAOYSA-N
XLogP3.94
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-methoxy-5-methylphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612814
1-[4-(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
CID 1228654
N-[[4-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]phenyl]methyl]acetamide
CID 17410387
1-thiophen-2-yl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
CID 706047
dimethyl 5-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzene-1,3-dicarboxylate
CID 2383607
1-(3,4-dimethoxyphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2623192
methyl 4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]pentanoate
CID 78118258
1-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 30050974
6,7-dimethoxy-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 135892282
N-(3-methoxypropyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 35717885
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 18575195
N-methyl-N-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612803

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone (CID 982880) is 1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone is COc1ccc(C(=O)CSc2nnc3sc4ccccc4n23)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone?
The InChIKey is DBKTVTICEVIVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S2/c1-23-14-8-7-11(9-15(14)24-2)13(22)10-25-17-19-20-18-21(17)12-5-3-4-6-16(12)26-18/h3-9H,10H2,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone?
1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone has a molecular weight of 385.47 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone is sourced from PubChem (CID 982880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).