4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one

C24H25N3O3S2 — CID 4284450

About 4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one

4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one (PubChem CID 4284450) has the molecular formula C24H25N3O3S2 and a molecular weight of 467.62 g/mol. Its IUPAC name is 4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one.

Molecular Properties

• Compound Name: 4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
• PubChem CID: 4284450
• Molecular Formula: C24H25N3O3S2
• Molecular Weight: 467.62 g/mol
• Exact Mass: 467.13
• IUPAC Name: 4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
• SMILES: CCOc1ccccc1Nc1nnc(SCc2cc(=O)oc3cc(C)c(C(C)C)cc23)s1
• InChI: InChI=1S/C24H25N3O3S2/c1-5-29-20-9-7-6-8-19(20)25-23-26-27-24(32-23)31-13-16-11-22(28)30-21-10-15(4)17(14(2)3)12-18(16)21/h6-12,14H,5,13H2,1-4H3,(H,25,26)
• InChIKey: OZXXRQULSZQWHE-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.62
LogP ≤ 5	6.51
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-methyl-6-propan-2-ylchromen-2-one?

The IUPAC name of 4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one (CID 4284450) is 4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one.

What is the SMILES notation for 4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one?

The canonical SMILES for 4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one is CCOc1ccccc1Nc1nnc(SCc2cc(=O)oc3cc(C)c(C(C)C)cc23)s1.

What is the InChIKey of 4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one?

The InChIKey is OZXXRQULSZQWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S2/c1-5-29-20-9-7-6-8-19(20)25-23-26-27-24(32-23)31-13-16-11-22(28)30-21-10-15(4)17(14(2)3)12-18(16)21/h6-12,14H,5,13H2,1-4H3,(H,25,26).

What are the key properties of 4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one?

4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one has a molecular weight of 467.62 g/mol, XLogP of 6.51, 8 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-methyl-6-propan-2-ylchromen-2-one is sourced from PubChem (CID 4284450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).