7,8-dimethyl-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-2-one

C20H15N3O2S2 — CID 2612746

IUPAC7,8-dimethyl-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-2-one
SMILESCc1ccc2c(CSc3nnc4sc5ccccc5n34)cc(=O)oc2c1C
InChIInChI=1S/C20H15N3O2S2/c1-11-7-8-14-13(9-17(24)25-18(14)12(11)2)10-26-19-21-22-20-23(19)15-5-3-4-6-16(15)27-20/h3-9H,10H2,1-2H3
InChIKeyNPMVDSZDUUTMFQ-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.96
Rot. Bonds3

About 7,8-dimethyl-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-2-one

7,8-dimethyl-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-2-one (PubChem CID 2612746) has the molecular formula C20H15N3O2S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 7,8-dimethyl-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-2-one.

Molecular Properties

Compound Name7,8-dimethyl-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-2-one
PubChem CID2612746
Molecular FormulaC20H15N3O2S2
Molecular Weight393.49 g/mol
Exact Mass393.06
IUPAC Name7,8-dimethyl-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-2-one
SMILESCc1ccc2c(CSc3nnc4sc5ccccc5n34)cc(=O)oc2c1C
InChIInChI=1S/C20H15N3O2S2/c1-11-7-8-14-13(9-17(24)25-18(14)12(11)2)10-26-19-21-22-20-23(19)15-5-3-4-6-16(15)27-20/h3-9H,10H2,1-2H3
InChIKeyNPMVDSZDUUTMFQ-UHFFFAOYSA-N
XLogP4.96
TPSA60.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 7,8-dimethyl-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-[2-oxo-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-7-yl]carbamate
CID 2092509
1-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 41432599
4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 7989077
1-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 718274
4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 112782028
4-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 4283685
7,8-dimethyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one
CID 4814022
7,8-dimethyl-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 4814265
4-[[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 3384363
1-[(2-bromo-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 24596275
1-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 112775662
4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 18226247

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-2-one?
The IUPAC name of 7,8-dimethyl-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-2-one (CID 2612746) is 7,8-dimethyl-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-2-one.
What is the SMILES notation for 7,8-dimethyl-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-2-one?
The canonical SMILES for 7,8-dimethyl-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-2-one is Cc1ccc2c(CSc3nnc4sc5ccccc5n34)cc(=O)oc2c1C.
What is the InChIKey of 7,8-dimethyl-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-2-one?
The InChIKey is NPMVDSZDUUTMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2S2/c1-11-7-8-14-13(9-17(24)25-18(14)12(11)2)10-26-19-21-22-20-23(19)15-5-3-4-6-16(15)27-20/h3-9H,10H2,1-2H3.
What are the key properties of 7,8-dimethyl-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-2-one?
7,8-dimethyl-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-2-one has a molecular weight of 393.49 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-2-one is sourced from PubChem (CID 2612746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).