3-[(4-bromo-2-fluorophenyl)methoxy]-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid

C22H29BrFN5O5S — CID 18550029

About 3-[(4-bromo-2-fluorophenyl)methoxy]-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid

3-[(4-bromo-2-fluorophenyl)methoxy]-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid (PubChem CID 18550029) has the molecular formula C22H29BrFN5O5S and a molecular weight of 574.47 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)methoxy]-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(4-bromo-2-fluorophenyl)methoxy]-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
• PubChem CID: 18550029
• Molecular Formula: C22H29BrFN5O5S
• Molecular Weight: 574.47 g/mol
• Exact Mass: 573.11
• IUPAC Name: 3-[(4-bromo-2-fluorophenyl)methoxy]-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
• SMILES: O=C(NCCCCN1CCN(CCO)CC1)Nc1snc(OCc2ccc(Br)cc2F)c1C(=O)O
• InChI: InChI=1S/C22H29BrFN5O5S/c23-16-4-3-15(17(24)13-16)14-34-19-18(21(31)32)20(35-27-19)26-22(33)25-5-1-2-6-28-7-9-29(10-8-28)11-12-30/h3-4,13,30H,1-2,5-12,14H2,(H,31,32)(H2,25,26,33)
• InChIKey: UWNKQOXYLNOYFM-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 127.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.47
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-fluorophenyl)methoxy]-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid?

The IUPAC name of 3-[(4-bromo-2-fluorophenyl)methoxy]-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid (CID 18550029) is 3-[(4-bromo-2-fluorophenyl)methoxy]-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid.

What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)methoxy]-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid?

The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)methoxy]-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid is O=C(NCCCCN1CCN(CCO)CC1)Nc1snc(OCc2ccc(Br)cc2F)c1C(=O)O.

What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)methoxy]-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid?

The InChIKey is UWNKQOXYLNOYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrFN5O5S/c23-16-4-3-15(17(24)13-16)14-34-19-18(21(31)32)20(35-27-19)26-22(33)25-5-1-2-6-28-7-9-29(10-8-28)11-12-30/h3-4,13,30H,1-2,5-12,14H2,(H,31,32)(H2,25,26,33).

What are the key properties of 3-[(4-bromo-2-fluorophenyl)methoxy]-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid?

3-[(4-bromo-2-fluorophenyl)methoxy]-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 574.47 g/mol, XLogP of 2.83, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-bromo-2-fluorophenyl)methoxy]-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18550029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).