4-bromo-1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylic acid

C22H22BrClN4O4S2 — CID 174989632

About 4-bromo-1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylic acid

4-bromo-1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylic acid (PubChem CID 174989632) has the molecular formula C22H22BrClN4O4S2 and a molecular weight of 585.93 g/mol. Its IUPAC name is 4-bromo-1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-bromo-1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylic acid
• PubChem CID: 174989632
• Molecular Formula: C22H22BrClN4O4S2
• Molecular Weight: 585.93 g/mol
• Exact Mass: 584.00
• IUPAC Name: 4-bromo-1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylic acid
• SMILES: Cc1nn(-c2nc(-c3ccc(Cl)c(C(=O)N4CCOCC4)c3)c(SC(C)C)s2)c(C(=O)O)c1Br
• InChI: InChI=1S/C22H22BrClN4O4S2/c1-11(2)33-21-17(25-22(34-21)28-18(20(30)31)16(23)12(3)26-28)13-4-5-15(24)14(10-13)19(29)27-6-8-32-9-7-27/h4-5,10-11H,6-9H2,1-3H3,(H,30,31)
• InChIKey: KUDHPRKNKZHZMD-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.93
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylic acid?

The IUPAC name of 4-bromo-1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylic acid (CID 174989632) is 4-bromo-1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylic acid.

What is the SMILES notation for 4-bromo-1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylic acid?

The canonical SMILES for 4-bromo-1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylic acid is Cc1nn(-c2nc(-c3ccc(Cl)c(C(=O)N4CCOCC4)c3)c(SC(C)C)s2)c(C(=O)O)c1Br.

What is the InChIKey of 4-bromo-1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylic acid?

The InChIKey is KUDHPRKNKZHZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN4O4S2/c1-11(2)33-21-17(25-22(34-21)28-18(20(30)31)16(23)12(3)26-28)13-4-5-15(24)14(10-13)19(29)27-6-8-32-9-7-27/h4-5,10-11H,6-9H2,1-3H3,(H,30,31).

What are the key properties of 4-bromo-1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylic acid?

4-bromo-1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylic acid has a molecular weight of 585.93 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 174989632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).