4-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]thiophene-2-carboxamide

C20H17BrFN3O2S3 — CID 25074028

About 4-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]thiophene-2-carboxamide

4-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]thiophene-2-carboxamide (PubChem CID 25074028) has the molecular formula C20H17BrFN3O2S3 and a molecular weight of 526.48 g/mol. Its IUPAC name is 4-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 4-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]thiophene-2-carboxamide
• PubChem CID: 25074028
• Molecular Formula: C20H17BrFN3O2S3
• Molecular Weight: 526.48 g/mol
• Exact Mass: 524.97
• IUPAC Name: 4-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]thiophene-2-carboxamide
• SMILES: Cc1nc(C(=O)N2CSC[C@H]2CNC(=O)c2cc(Br)cs2)c(-c2ccc(F)cc2)s1
• InChI: InChI=1S/C20H17BrFN3O2S3/c1-11-24-17(18(30-11)12-2-4-14(22)5-3-12)20(27)25-10-28-9-15(25)7-23-19(26)16-6-13(21)8-29-16/h2-6,8,15H,7,9-10H2,1H3,(H,23,26)/t15-/m1/s1
• InChIKey: JFEBTEGOYVXRDE-OAHLLOKOSA-N
• XLogP: 5.03
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.48
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]thiophene-2-carboxamide?

The IUPAC name of 4-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]thiophene-2-carboxamide (CID 25074028) is 4-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]thiophene-2-carboxamide.

What is the SMILES notation for 4-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]thiophene-2-carboxamide?

The canonical SMILES for 4-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]thiophene-2-carboxamide is Cc1nc(C(=O)N2CSC[C@H]2CNC(=O)c2cc(Br)cs2)c(-c2ccc(F)cc2)s1.

What is the InChIKey of 4-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]thiophene-2-carboxamide?

The InChIKey is JFEBTEGOYVXRDE-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H17BrFN3O2S3/c1-11-24-17(18(30-11)12-2-4-14(22)5-3-12)20(27)25-10-28-9-15(25)7-23-19(26)16-6-13(21)8-29-16/h2-6,8,15H,7,9-10H2,1H3,(H,23,26)/t15-/m1/s1.

What are the key properties of 4-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]thiophene-2-carboxamide?

4-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]thiophene-2-carboxamide has a molecular weight of 526.48 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 25074028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).