2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]acetaldehyde

C20H19ClN2O2S — CID 58494069

About 2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]acetaldehyde

2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]acetaldehyde (PubChem CID 58494069) has the molecular formula C20H19ClN2O2S and a molecular weight of 386.90 g/mol. Its IUPAC name is 2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]acetaldehyde
• PubChem CID: 58494069
• Molecular Formula: C20H19ClN2O2S
• Molecular Weight: 386.90 g/mol
• Exact Mass: 386.09
• IUPAC Name: 2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]acetaldehyde
• SMILES: Cc1c(CC=O)cccc1-c1nnc(-c2ccc(OC(C)C)c(Cl)c2)s1
• InChI: InChI=1S/C20H19ClN2O2S/c1-12(2)25-18-8-7-15(11-17(18)21)19-22-23-20(26-19)16-6-4-5-14(9-10-24)13(16)3/h4-8,10-12H,9H2,1-3H3
• InChIKey: ICBLUEGSZWJYIA-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 52.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.90
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]acetaldehyde?

The IUPAC name of 2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]acetaldehyde (CID 58494069) is 2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]acetaldehyde.

What is the SMILES notation for 2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]acetaldehyde?

The canonical SMILES for 2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]acetaldehyde is Cc1c(CC=O)cccc1-c1nnc(-c2ccc(OC(C)C)c(Cl)c2)s1.

What is the InChIKey of 2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]acetaldehyde?

The InChIKey is ICBLUEGSZWJYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2S/c1-12(2)25-18-8-7-15(11-17(18)21)19-22-23-20(26-19)16-6-4-5-14(9-10-24)13(16)3/h4-8,10-12H,9H2,1-3H3.

What are the key properties of 2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]acetaldehyde?

2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]acetaldehyde has a molecular weight of 386.90 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]acetaldehyde is sourced from PubChem (CID 58494069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).