(5R,6S)-5-(4-chlorophenyl)-6-(3,4-difluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid

C22H19ClF2N2O2S — CID 68804579

About (5R,6S)-5-(4-chlorophenyl)-6-(3,4-difluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid

(5R,6S)-5-(4-chlorophenyl)-6-(3,4-difluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid (PubChem CID 68804579) has the molecular formula C22H19ClF2N2O2S and a molecular weight of 448.92 g/mol. Its IUPAC name is (5R,6S)-5-(4-chlorophenyl)-6-(3,4-difluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-5-(4-chlorophenyl)-6-(3,4-difluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
• PubChem CID: 68804579
• Molecular Formula: C22H19ClF2N2O2S
• Molecular Weight: 448.92 g/mol
• Exact Mass: 448.08
• IUPAC Name: (5R,6S)-5-(4-chlorophenyl)-6-(3,4-difluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
• SMILES: CC(C)C1=C(C(=O)O)SC2=N[C@@](C)(c3ccc(F)c(F)c3)[C@@H](c3ccc(Cl)cc3)N21
• InChI: InChI=1S/C22H19ClF2N2O2S/c1-11(2)17-18(20(28)29)30-21-26-22(3,13-6-9-15(24)16(25)10-13)19(27(17)21)12-4-7-14(23)8-5-12/h4-11,19H,1-3H3,(H,28,29)/t19-,22+/m1/s1
• InChIKey: JLAZCJMMMBEEFJ-KNQAVFIVSA-N
• XLogP: 5.95
• TPSA: 52.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.92
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-(4-chlorophenyl)-6-(3,4-difluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid?

The IUPAC name of (5R,6S)-5-(4-chlorophenyl)-6-(3,4-difluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid (CID 68804579) is (5R,6S)-5-(4-chlorophenyl)-6-(3,4-difluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid.

What is the SMILES notation for (5R,6S)-5-(4-chlorophenyl)-6-(3,4-difluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid?

The canonical SMILES for (5R,6S)-5-(4-chlorophenyl)-6-(3,4-difluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid is CC(C)C1=C(C(=O)O)SC2=N[C@@](C)(c3ccc(F)c(F)c3)[C@@H](c3ccc(Cl)cc3)N21.

What is the InChIKey of (5R,6S)-5-(4-chlorophenyl)-6-(3,4-difluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid?

The InChIKey is JLAZCJMMMBEEFJ-KNQAVFIVSA-N. The full InChI is InChI=1S/C22H19ClF2N2O2S/c1-11(2)17-18(20(28)29)30-21-26-22(3,13-6-9-15(24)16(25)10-13)19(27(17)21)12-4-7-14(23)8-5-12/h4-11,19H,1-3H3,(H,28,29)/t19-,22+/m1/s1.

What are the key properties of (5R,6S)-5-(4-chlorophenyl)-6-(3,4-difluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid?

(5R,6S)-5-(4-chlorophenyl)-6-(3,4-difluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid has a molecular weight of 448.92 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-5-(4-chlorophenyl)-6-(3,4-difluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid is sourced from PubChem (CID 68804579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).