7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-3,4-dihydro-2H-chromene-4-thiol

C20H21N3O3S3 — CID 145285299

About 7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-3,4-dihydro-2H-chromene-4-thiol

7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-3,4-dihydro-2H-chromene-4-thiol (PubChem CID 145285299) has the molecular formula C20H21N3O3S3 and a molecular weight of 447.61 g/mol. Its IUPAC name is 7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-3,4-dihydro-2H-chromene-4-thiol.

Molecular Properties

• Compound Name: 7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-3,4-dihydro-2H-chromene-4-thiol
• PubChem CID: 145285299
• Molecular Formula: C20H21N3O3S3
• Molecular Weight: 447.61 g/mol
• Exact Mass: 447.07
• IUPAC Name: 7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-3,4-dihydro-2H-chromene-4-thiol
• SMILES: COc1ccc(CN(Sc2ccc3c(c2)OCCC3S)c2ncns2)c(OC)c1
• InChI: InChI=1S/C20H21N3O3S3/c1-24-14-4-3-13(17(9-14)25-2)11-23(20-21-12-22-28-20)29-15-5-6-16-18(10-15)26-8-7-19(16)27/h3-6,9-10,12,19,27H,7-8,11H2,1-2H3
• InChIKey: TVYYIXFXOPJING-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 56.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.61
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-3,4-dihydro-2H-chromene-4-thiol?

The IUPAC name of 7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-3,4-dihydro-2H-chromene-4-thiol (CID 145285299) is 7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-3,4-dihydro-2H-chromene-4-thiol.

What is the SMILES notation for 7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-3,4-dihydro-2H-chromene-4-thiol?

The canonical SMILES for 7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-3,4-dihydro-2H-chromene-4-thiol is COc1ccc(CN(Sc2ccc3c(c2)OCCC3S)c2ncns2)c(OC)c1.

What is the InChIKey of 7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-3,4-dihydro-2H-chromene-4-thiol?

The InChIKey is TVYYIXFXOPJING-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S3/c1-24-14-4-3-13(17(9-14)25-2)11-23(20-21-12-22-28-20)29-15-5-6-16-18(10-15)26-8-7-19(16)27/h3-6,9-10,12,19,27H,7-8,11H2,1-2H3.

What are the key properties of 7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-3,4-dihydro-2H-chromene-4-thiol?

7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-3,4-dihydro-2H-chromene-4-thiol has a molecular weight of 447.61 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-3,4-dihydro-2H-chromene-4-thiol is sourced from PubChem (CID 145285299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).