(2R)-1-(1H-indol-3-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one

C20H18N4O2S2 — CID 9220727

About (2R)-1-(1H-indol-3-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one

(2R)-1-(1H-indol-3-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 9220727) has the molecular formula C20H18N4O2S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is (2R)-1-(1H-indol-3-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

• Compound Name: (2R)-1-(1H-indol-3-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
• PubChem CID: 9220727
• Molecular Formula: C20H18N4O2S2
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.09
• IUPAC Name: (2R)-1-(1H-indol-3-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
• SMILES: COc1ccccc1Nc1nnc(S[C@H](C)C(=O)c2c[nH]c3ccccc23)s1
• InChI: InChI=1S/C20H18N4O2S2/c1-12(18(25)14-11-21-15-8-4-3-7-13(14)15)27-20-24-23-19(28-20)22-16-9-5-6-10-17(16)26-2/h3-12,21H,1-2H3,(H,22,23)/t12-/m1/s1
• InChIKey: ARDFWFKENXDUFJ-GFCCVEGCSA-N
• XLogP: 5.14
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.52
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1H-indol-3-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?

The IUPAC name of (2R)-1-(1H-indol-3-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (CID 9220727) is (2R)-1-(1H-indol-3-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.

What is the SMILES notation for (2R)-1-(1H-indol-3-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?

The canonical SMILES for (2R)-1-(1H-indol-3-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is COc1ccccc1Nc1nnc(S[C@H](C)C(=O)c2c[nH]c3ccccc23)s1.

What is the InChIKey of (2R)-1-(1H-indol-3-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?

The InChIKey is ARDFWFKENXDUFJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H18N4O2S2/c1-12(18(25)14-11-21-15-8-4-3-7-13(14)15)27-20-24-23-19(28-20)22-16-9-5-6-10-17(16)26-2/h3-12,21H,1-2H3,(H,22,23)/t12-/m1/s1.

What are the key properties of (2R)-1-(1H-indol-3-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?

(2R)-1-(1H-indol-3-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 410.52 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-(1H-indol-3-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 9220727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).