2-[5-(1-morpholin-4-ylethenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid

C25H24N4O5S2 — CID 161438285

About 2-[5-(1-morpholin-4-ylethenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[5-(1-morpholin-4-ylethenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 161438285) has the molecular formula C25H24N4O5S2 and a molecular weight of 524.62 g/mol. Its IUPAC name is 2-[5-(1-morpholin-4-ylethenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-(1-morpholin-4-ylethenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 161438285
• Molecular Formula: C25H24N4O5S2
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.12
• IUPAC Name: 2-[5-(1-morpholin-4-ylethenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: C=C(c1ccc2c(c1)c(Cc1ccc(S(N)(=O)=O)cc1)cn2-c1nc(C(=O)O)cs1)N1CCOCC1
• InChI: InChI=1S/C25H24N4O5S2/c1-16(28-8-10-34-11-9-28)18-4-7-23-21(13-18)19(12-17-2-5-20(6-3-17)36(26,32)33)14-29(23)25-27-22(15-35-25)24(30)31/h2-7,13-15H,1,8-12H2,(H,30,31)(H2,26,32,33)
• InChIKey: QFWAPQINZDCERN-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 127.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-morpholin-4-ylethenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[5-(1-morpholin-4-ylethenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 161438285) is 2-[5-(1-morpholin-4-ylethenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[5-(1-morpholin-4-ylethenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[5-(1-morpholin-4-ylethenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid is C=C(c1ccc2c(c1)c(Cc1ccc(S(N)(=O)=O)cc1)cn2-c1nc(C(=O)O)cs1)N1CCOCC1.

What is the InChIKey of 2-[5-(1-morpholin-4-ylethenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is QFWAPQINZDCERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S2/c1-16(28-8-10-34-11-9-28)18-4-7-23-21(13-18)19(12-17-2-5-20(6-3-17)36(26,32)33)14-29(23)25-27-22(15-35-25)24(30)31/h2-7,13-15H,1,8-12H2,(H,30,31)(H2,26,32,33).

What are the key properties of 2-[5-(1-morpholin-4-ylethenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?

2-[5-(1-morpholin-4-ylethenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 524.62 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(1-morpholin-4-ylethenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 161438285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).