2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxylic acid

C19H15Cl2F6N3O5S — CID 121303265

About 2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxylic acid

2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121303265) has the molecular formula C19H15Cl2F6N3O5S and a molecular weight of 582.31 g/mol. Its IUPAC name is 2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 121303265
• Molecular Formula: C19H15Cl2F6N3O5S
• Molecular Weight: 582.31 g/mol
• Exact Mass: 581.00
• IUPAC Name: 2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxylic acid
• SMILES: CC(C)(CNC(=O)c1nc(C(=O)O)c(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)c(Cl)c2Cl)s1)C(N)=O
• InChI: InChI=1S/C19H15Cl2F6N3O5S/c1-16(2,15(28)34)5-29-12(31)13-30-10(14(32)33)11(36-13)6-3-4-7(9(21)8(6)20)17(35,18(22,23)24)19(25,26)27/h3-4,35H,5H2,1-2H3,(H2,28,34)(H,29,31)(H,32,33)
• InChIKey: SPRAOICLKPGIMK-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 142.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.31
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxylic acid (CID 121303265) is 2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxylic acid is CC(C)(CNC(=O)c1nc(C(=O)O)c(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)c(Cl)c2Cl)s1)C(N)=O.

What is the InChIKey of 2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is SPRAOICLKPGIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2F6N3O5S/c1-16(2,15(28)34)5-29-12(31)13-30-10(14(32)33)11(36-13)6-3-4-7(9(21)8(6)20)17(35,18(22,23)24)19(25,26)27/h3-4,35H,5H2,1-2H3,(H2,28,34)(H,29,31)(H,32,33).

What are the key properties of 2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxylic acid?

2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 582.31 g/mol, XLogP of 4.37, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121303265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).