Ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
C40H32F2N6O8S4 — CID 158130515
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCCOC(=O)c1csc(-n2cc(Cc3ccc(S(N)(=O)=O)cc3)c3cc(F)ccc32)n1.NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ccc(F)cc23)cc1
InChIInChI=1S/C21H18FN3O4S2.C19H14FN3O4S2/c1-2-29-20(26)18-12-30-21(24-18)25-11-14(17-10-15(22)5-8-19(17)25)9-13-3-6-16(7-4-13)31(23,27)28;20-13-3-6-17-15(8-13)12(7-11-1-4-14(5-2-11)29(21,26)27)9-23(17)19-22-16(10-28-19)18(24)25/h3-8,10-12H,2,9H2,1H3,(H2,23,27,28);1-6,8-10H,7H2,(H,24,25)(H2,21,26,27)
InChIKeyFSSHRLNJUXPKAX-UHFFFAOYSA-N
MW890.99 g/mol
LogP6.80
Rot. Bonds11
About Ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
Ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 158130515) has the molecular formula C40H32F2N6O8S4 and a molecular weight of 890.99 g/mol. Its IUPAC name is ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid.
Molecular Properties
| Compound Name | Ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid |
|---|---|
| PubChem CID | 158130515 |
| Molecular Formula | C40H32F2N6O8S4 |
| Molecular Weight | 890.99 g/mol |
| Exact Mass | 890.11 |
| IUPAC Name | ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid |
| SMILES | CCOC(=O)c1csc(-n2cc(Cc3ccc(S(N)(=O)=O)cc3)c3cc(F)ccc32)n1.NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ccc(F)cc23)cc1 |
| InChI | InChI=1S/C21H18FN3O4S2.C19H14FN3O4S2/c1-2-29-20(26)18-12-30-21(24-18)25-11-14(17-10-15(22)5-8-19(17)25)9-13-3-6-16(7-4-13)31(23,27)28;20-13-3-6-17-15(8-13)12(7-11-1-4-14(5-2-11)29(21,26)27)9-23(17)19-22-16(10-28-19)18(24)25/h3-8,10-12H,2,9H2,1H3,(H2,23,27,28);1-6,8-10H,7H2,(H,24,25)(H2,21,26,27) |
| InChIKey | FSSHRLNJUXPKAX-UHFFFAOYSA-N |
| XLogP | 6.80 |
| TPSA | 219.56 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 60 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 890.99 |
| LogP ≤ 5 | 6.80 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 13 |
Frequently Asked Questions
What is the IUPAC name of Ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of Ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 158130515) is ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for Ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for Ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid is CCOC(=O)c1csc(-n2cc(Cc3ccc(S(N)(=O)=O)cc3)c3cc(F)ccc32)n1.NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ccc(F)cc23)cc1.
What is the InChIKey of Ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is FSSHRLNJUXPKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4S2.C19H14FN3O4S2/c1-2-29-20(26)18-12-30-21(24-18)25-11-14(17-10-15(22)5-8-19(17)25)9-13-3-6-16(7-4-13)31(23,27)28;20-13-3-6-17-15(8-13)12(7-11-1-4-14(5-2-11)29(21,26)27)9-23(17)19-22-16(10-28-19)18(24)25/h3-8,10-12H,2,9H2,1H3,(H2,23,27,28);1-6,8-10H,7H2,(H,24,25)(H2,21,26,27).
What are the key properties of Ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?
Ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 890.99 g/mol, XLogP of 6.80, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 158130515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158130515 — identifiers, structure, computed properties (public domain)
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