4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

C23H21N3O3S2 — CID 2464510

About 4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (PubChem CID 2464510) has the molecular formula C23H21N3O3S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.

Molecular Properties

• Compound Name: 4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
• PubChem CID: 2464510
• Molecular Formula: C23H21N3O3S2
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.10
• IUPAC Name: 4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
• SMILES: CCOc1ccccc1Nc1nnc(SCc2cc(=O)oc3cc4c(cc23)CCC4)s1
• InChI: InChI=1S/C23H21N3O3S2/c1-2-28-19-9-4-3-8-18(19)24-22-25-26-23(31-22)30-13-16-12-21(27)29-20-11-15-7-5-6-14(15)10-17(16)20/h3-4,8-12H,2,5-7,13H2,1H3,(H,24,25)
• InChIKey: RHKZDWMOJACTQR-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?

The IUPAC name of 4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (CID 2464510) is 4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.

What is the SMILES notation for 4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?

The canonical SMILES for 4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is CCOc1ccccc1Nc1nnc(SCc2cc(=O)oc3cc4c(cc23)CCC4)s1.

What is the InChIKey of 4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?

The InChIKey is RHKZDWMOJACTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S2/c1-2-28-19-9-4-3-8-18(19)24-22-25-26-23(31-22)30-13-16-12-21(27)29-20-11-15-7-5-6-14(15)10-17(16)20/h3-4,8-12H,2,5-7,13H2,1H3,(H,24,25).

What are the key properties of 4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?

4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one has a molecular weight of 451.57 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is sourced from PubChem (CID 2464510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).