3-[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(4-methyl-1,3-thiazol-2-yl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid

C30H30Cl2N2O5S — CID 58505657

About 3-[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(4-methyl-1,3-thiazol-2-yl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid

3-[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(4-methyl-1,3-thiazol-2-yl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 58505657) has the molecular formula C30H30Cl2N2O5S and a molecular weight of 601.55 g/mol. Its IUPAC name is 3-[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(4-methyl-1,3-thiazol-2-yl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(4-methyl-1,3-thiazol-2-yl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 58505657
• Molecular Formula: C30H30Cl2N2O5S
• Molecular Weight: 601.55 g/mol
• Exact Mass: 600.13
• IUPAC Name: 3-[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(4-methyl-1,3-thiazol-2-yl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid
• SMILES: Cc1csc(COc2ccn3c(C(=O)c4ccc(Cl)c(Cl)c4)c(CC(C)(C)C(=O)O)c(C(=O)C(C)(C)C)c3c2)n1
• InChI: InChI=1S/C30H30Cl2N2O5S/c1-16-15-40-23(33-16)14-39-18-9-10-34-22(12-18)24(27(36)29(2,3)4)19(13-30(5,6)28(37)38)25(34)26(35)17-7-8-20(31)21(32)11-17/h7-12,15H,13-14H2,1-6H3,(H,37,38)
• InChIKey: FXEBULGOXFUNAA-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 97.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.55
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(4-methyl-1,3-thiazol-2-yl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(4-methyl-1,3-thiazol-2-yl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid (CID 58505657) is 3-[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(4-methyl-1,3-thiazol-2-yl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(4-methyl-1,3-thiazol-2-yl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(4-methyl-1,3-thiazol-2-yl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid is Cc1csc(COc2ccn3c(C(=O)c4ccc(Cl)c(Cl)c4)c(CC(C)(C)C(=O)O)c(C(=O)C(C)(C)C)c3c2)n1.

What is the InChIKey of 3-[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(4-methyl-1,3-thiazol-2-yl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is FXEBULGOXFUNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N2O5S/c1-16-15-40-23(33-16)14-39-18-9-10-34-22(12-18)24(27(36)29(2,3)4)19(13-30(5,6)28(37)38)25(34)26(35)17-7-8-20(31)21(32)11-17/h7-12,15H,13-14H2,1-6H3,(H,37,38).

What are the key properties of 3-[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(4-methyl-1,3-thiazol-2-yl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid?

3-[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(4-methyl-1,3-thiazol-2-yl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 601.55 g/mol, XLogP of 7.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(4-methyl-1,3-thiazol-2-yl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 58505657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).