3-(2,2-dimethylpropanoyl)-4-hydroxy-5-[(5-phenylmethoxyindol-3-ylidene)methyl]-1,3-thiazol-2-one

C24H22N2O4S — CID 173258653

About 3-(2,2-dimethylpropanoyl)-4-hydroxy-5-[(5-phenylmethoxyindol-3-ylidene)methyl]-1,3-thiazol-2-one

3-(2,2-dimethylpropanoyl)-4-hydroxy-5-[(5-phenylmethoxyindol-3-ylidene)methyl]-1,3-thiazol-2-one (PubChem CID 173258653) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyl)-4-hydroxy-5-[(5-phenylmethoxyindol-3-ylidene)methyl]-1,3-thiazol-2-one.

Molecular Properties

• Compound Name: 3-(2,2-dimethylpropanoyl)-4-hydroxy-5-[(5-phenylmethoxyindol-3-ylidene)methyl]-1,3-thiazol-2-one
• PubChem CID: 173258653
• Molecular Formula: C24H22N2O4S
• Molecular Weight: 434.52 g/mol
• Exact Mass: 434.13
• IUPAC Name: 3-(2,2-dimethylpropanoyl)-4-hydroxy-5-[(5-phenylmethoxyindol-3-ylidene)methyl]-1,3-thiazol-2-one
• SMILES: CC(C)(C)C(=O)n1c(O)c(C=C2C=Nc3ccc(OCc4ccccc4)cc32)sc1=O
• InChI: InChI=1S/C24H22N2O4S/c1-24(2,3)22(28)26-21(27)20(31-23(26)29)11-16-13-25-19-10-9-17(12-18(16)19)30-14-15-7-5-4-6-8-15/h4-13,27H,14H2,1-3H3
• InChIKey: UDDQOWRPGIHOIW-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 80.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.52
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-5-[(5-phenylmethoxyindol-3-ylidene)methyl]-1,3-thiazol-2-one (CID 173258653) is 3-(2,2-dimethylpropanoyl)-4-hydroxy-5-[(5-phenylmethoxyindol-3-ylidene)methyl]-1,3-thiazol-2-one.

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

The canonical SMILES for 3-(2,2-dimethylpropanoyl)-4-hydroxy-5-[(5-phenylmethoxyindol-3-ylidene)methyl]-1,3-thiazol-2-one is CC(C)(C)C(=O)n1c(O)c(C=C2C=Nc3ccc(OCc4ccccc4)cc32)sc1=O.

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

The InChIKey is UDDQOWRPGIHOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-24(2,3)22(28)26-21(27)20(31-23(26)29)11-16-13-25-19-10-9-17(12-18(16)19)30-14-15-7-5-4-6-8-15/h4-13,27H,14H2,1-3H3.

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

3-(2,2-dimethylpropanoyl)-4-hydroxy-5-[(5-phenylmethoxyindol-3-ylidene)methyl]-1,3-thiazol-2-one has a molecular weight of 434.52 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2-dimethylpropanoyl)-4-hydroxy-5-[(5-phenylmethoxyindol-3-ylidene)methyl]-1,3-thiazol-2-one is sourced from PubChem (CID 173258653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).