1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-methoxyphenyl)-3-methylpyrazole-5-carbaldehyde

C24H21Cl2N3O2S2 — CID 142366855

About 1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-methoxyphenyl)-3-methylpyrazole-5-carbaldehyde

1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-methoxyphenyl)-3-methylpyrazole-5-carbaldehyde (PubChem CID 142366855) has the molecular formula C24H21Cl2N3O2S2 and a molecular weight of 518.49 g/mol. Its IUPAC name is 1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-methoxyphenyl)-3-methylpyrazole-5-carbaldehyde.

Molecular Properties

• Compound Name: 1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-methoxyphenyl)-3-methylpyrazole-5-carbaldehyde
• PubChem CID: 142366855
• Molecular Formula: C24H21Cl2N3O2S2
• Molecular Weight: 518.49 g/mol
• Exact Mass: 517.05
• IUPAC Name: 1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-methoxyphenyl)-3-methylpyrazole-5-carbaldehyde
• SMILES: COc1cccc(-c2c(C)nn(-c3nc(-c4ccc(Cl)c(Cl)c4)c(SC(C)C)s3)c2C=O)c1
• InChI: InChI=1S/C24H21Cl2N3O2S2/c1-13(2)32-23-22(16-8-9-18(25)19(26)11-16)27-24(33-23)29-20(12-30)21(14(3)28-29)15-6-5-7-17(10-15)31-4/h5-13H,1-4H3
• InChIKey: OPJNVYBOVMVPPJ-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 57.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.49
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-methoxyphenyl)-3-methylpyrazole-5-carbaldehyde?

The IUPAC name of 1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-methoxyphenyl)-3-methylpyrazole-5-carbaldehyde (CID 142366855) is 1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-methoxyphenyl)-3-methylpyrazole-5-carbaldehyde.

What is the SMILES notation for 1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-methoxyphenyl)-3-methylpyrazole-5-carbaldehyde?

The canonical SMILES for 1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-methoxyphenyl)-3-methylpyrazole-5-carbaldehyde is COc1cccc(-c2c(C)nn(-c3nc(-c4ccc(Cl)c(Cl)c4)c(SC(C)C)s3)c2C=O)c1.

What is the InChIKey of 1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-methoxyphenyl)-3-methylpyrazole-5-carbaldehyde?

The InChIKey is OPJNVYBOVMVPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O2S2/c1-13(2)32-23-22(16-8-9-18(25)19(26)11-16)27-24(33-23)29-20(12-30)21(14(3)28-29)15-6-5-7-17(10-15)31-4/h5-13H,1-4H3.

What are the key properties of 1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-methoxyphenyl)-3-methylpyrazole-5-carbaldehyde?

1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-methoxyphenyl)-3-methylpyrazole-5-carbaldehyde has a molecular weight of 518.49 g/mol, XLogP of 7.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-methoxyphenyl)-3-methylpyrazole-5-carbaldehyde is sourced from PubChem (CID 142366855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).