3-[(3,4-dichlorophenyl)methyl]-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazol-2-one

C21H16Cl2N2O2S — CID 3453645

About 3-[(3,4-dichlorophenyl)methyl]-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazol-2-one

3-[(3,4-dichlorophenyl)methyl]-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazol-2-one (PubChem CID 3453645) has the molecular formula C21H16Cl2N2O2S and a molecular weight of 431.34 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl]-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazol-2-one.

Molecular Properties

• Compound Name: 3-[(3,4-dichlorophenyl)methyl]-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazol-2-one
• PubChem CID: 3453645
• Molecular Formula: C21H16Cl2N2O2S
• Molecular Weight: 431.34 g/mol
• Exact Mass: 430.03
• IUPAC Name: 3-[(3,4-dichlorophenyl)methyl]-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazol-2-one
• SMILES: CCc1cccc2c1N=CC2=Cc1sc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1O
• InChI: InChI=1S/C21H16Cl2N2O2S/c1-2-13-4-3-5-15-14(10-24-19(13)15)9-18-20(26)25(21(27)28-18)11-12-6-7-16(22)17(23)8-12/h3-10,26H,2,11H2,1H3
• InChIKey: NTARUJJISJLYEG-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 54.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.34
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazol-2-one?

The IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazol-2-one (CID 3453645) is 3-[(3,4-dichlorophenyl)methyl]-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazol-2-one.

What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl]-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazol-2-one?

The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl]-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazol-2-one is CCc1cccc2c1N=CC2=Cc1sc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1O.

What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl]-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazol-2-one?

The InChIKey is NTARUJJISJLYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O2S/c1-2-13-4-3-5-15-14(10-24-19(13)15)9-18-20(26)25(21(27)28-18)11-12-6-7-16(22)17(23)8-12/h3-10,26H,2,11H2,1H3.

What are the key properties of 3-[(3,4-dichlorophenyl)methyl]-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazol-2-one?

3-[(3,4-dichlorophenyl)methyl]-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazol-2-one has a molecular weight of 431.34 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,4-dichlorophenyl)methyl]-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazol-2-one is sourced from PubChem (CID 3453645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).