Sodium;2-(2-fluorophenyl)-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-1,3-thiazole-5-carboxamide;2-(2-fluorophenyl)-1,3-thiazole-5-carboxylic acid;hydroxylamine;methane;methyl (E)-3-(2-aminophenyl)prop-2-enoate;methyl (E)-3-[2-[[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]amino]phenyl]prop-2-enoate;propan-2-yl carbonochloridate;hydroxide
C64H61ClF3N8NaO14S3 — CID 159519875
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACsodium;2-(2-fluorophenyl)-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-1,3-thiazole-5-carboxamide;2-(2-fluorophenyl)-1,3-thiazole-5-carboxylic acid;hydroxylamine;methane;methyl (E)-3-(2-aminophenyl)prop-2-enoate;methyl (E)-3-[2-[[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]amino]phenyl]prop-2-enoate;propan-2-yl carbonochloridate;hydroxide
SMILESC.CC(C)OC(=O)Cl.COC(=O)/C=C/c1ccccc1N.COC(=O)/C=C/c1ccccc1NC(=O)c1cnc(-c2ccccc2F)s1.NO.O=C(/C=C/c1ccccc1NC(=O)c1cnc(-c2ccccc2F)s1)NO.O=C(O)c1cnc(-c2ccccc2F)s1.[Na+].[OH-]
InChIInChI=1S/C20H15FN2O3S.C19H14FN3O3S.C10H6FNO2S.C10H11NO2.C4H7ClO2.CH4.H3NO.Na.H2O/c1-26-18(24)11-10-13-6-2-5-9-16(13)23-19(25)17-12-22-20(27-17)14-7-3-4-8-15(14)21;20-14-7-3-2-6-13(14)19-21-11-16(27-19)18(25)22-15-8-4-1-5-12(15)9-10-17(24)23-26;11-7-4-2-1-3-6(7)9-12-5-8(15-9)10(13)14;1-13-10(12)7-6-8-4-2-3-5-9(8)11;1-3(2)7-4(5)6;;1-2;;/h2-12H,1H3,(H,23,25);1-11,26H,(H,22,25)(H,23,24);1-5H,(H,13,14);2-7H,11H2,1H3;3H,1-2H3;1H4;2H,1H2;;1H2/q;;;;;;;+1;/p-1/b11-10+;10-9+;;7-6+;;;;;
InChIKeyMBRAUEBGEXAULI-XTUFJSALSA-M
MW1377.87 g/mol
LogP10.78
Rot. Bonds15
About Sodium;2-(2-fluorophenyl)-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-1,3-thiazole-5-carboxamide;2-(2-fluorophenyl)-1,3-thiazole-5-carboxylic acid;hydroxylamine;methane;methyl (E)-3-(2-aminophenyl)prop-2-enoate;methyl (E)-3-[2-[[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]amino]phenyl]prop-2-enoate;propan-2-yl carbonochloridate;hydroxide
Sodium;2-(2-fluorophenyl)-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-1,3-thiazole-5-carboxamide;2-(2-fluorophenyl)-1,3-thiazole-5-carboxylic acid;hydroxylamine;methane;methyl (E)-3-(2-aminophenyl)prop-2-enoate;methyl (E)-3-[2-[[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]amino]phenyl]prop-2-enoate;propan-2-yl carbonochloridate;hydroxide (PubChem CID 159519875) has the molecular formula C64H61ClF3N8NaO14S3 and a molecular weight of 1377.87 g/mol. Its IUPAC name is sodium;2-(2-fluorophenyl)-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-1,3-thiazole-5-carboxamide;2-(2-fluorophenyl)-1,3-thiazole-5-carboxylic acid;hydroxylamine;methane;methyl (E)-3-(2-aminophenyl)prop-2-enoate;methyl (E)-3-[2-[[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]amino]phenyl]prop-2-enoate;propan-2-yl carbonochloridate;hydroxide.
Molecular Properties
| Compound Name | Sodium;2-(2-fluorophenyl)-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-1,3-thiazole-5-carboxamide;2-(2-fluorophenyl)-1,3-thiazole-5-carboxylic acid;hydroxylamine;methane;methyl (E)-3-(2-aminophenyl)prop-2-enoate;methyl (E)-3-[2-[[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]amino]phenyl]prop-2-enoate;propan-2-yl carbonochloridate;hydroxide |
|---|---|
| PubChem CID | 159519875 |
| Molecular Formula | C64H61ClF3N8NaO14S3 |
| Molecular Weight | 1377.87 g/mol |
| Exact Mass | 1376.30 |
| IUPAC Name | sodium;2-(2-fluorophenyl)-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-1,3-thiazole-5-carboxamide;2-(2-fluorophenyl)-1,3-thiazole-5-carboxylic acid;hydroxylamine;methane;methyl (E)-3-(2-aminophenyl)prop-2-enoate;methyl (E)-3-[2-[[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]amino]phenyl]prop-2-enoate;propan-2-yl carbonochloridate;hydroxide |
| SMILES | C.CC(C)OC(=O)Cl.COC(=O)/C=C/c1ccccc1N.COC(=O)/C=C/c1ccccc1NC(=O)c1cnc(-c2ccccc2F)s1.NO.O=C(/C=C/c1ccccc1NC(=O)c1cnc(-c2ccccc2F)s1)NO.O=C(O)c1cnc(-c2ccccc2F)s1.[Na+].[OH-] |
| InChI | InChI=1S/C20H15FN2O3S.C19H14FN3O3S.C10H6FNO2S.C10H11NO2.C4H7ClO2.CH4.H3NO.Na.H2O/c1-26-18(24)11-10-13-6-2-5-9-16(13)23-19(25)17-12-22-20(27-17)14-7-3-4-8-15(14)21;20-14-7-3-2-6-13(14)19-21-11-16(27-19)18(25)22-15-8-4-1-5-12(15)9-10-17(24)23-26;11-7-4-2-1-3-6(7)9-12-5-8(15-9)10(13)14;1-13-10(12)7-6-8-4-2-3-5-9(8)11;1-3(2)7-4(5)6;;1-2;;/h2-12H,1H3,(H,23,25);1-11,26H,(H,22,25)(H,23,24);1-5H,(H,13,14);2-7H,11H2,1H3;3H,1-2H3;1H4;2H,1H2;;1H2/q;;;;;;;+1;/p-1/b11-10+;10-9+;;7-6+;;;;; |
| InChIKey | MBRAUEBGEXAULI-XTUFJSALSA-M |
| XLogP | 10.78 |
| TPSA | 364.67 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 94 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1377.87 |
| LogP ≤ 5 | 10.78 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 21 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Sodium;2-(2-fluorophenyl)-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-1,3-thiazole-5-carboxamide;2-(2-fluorophenyl)-1,3-thiazole-5-carboxylic acid;hydroxylamine;methane;methyl (E)-3-(2-aminophenyl)prop-2-enoate;methyl (E)-3-[2-[[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]amino]phenyl]prop-2-enoate;propan-2-yl carbonochloridate;hydroxide?
The IUPAC name of Sodium;2-(2-fluorophenyl)-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-1,3-thiazole-5-carboxamide;2-(2-fluorophenyl)-1,3-thiazole-5-carboxylic acid;hydroxylamine;methane;methyl (E)-3-(2-aminophenyl)prop-2-enoate;methyl (E)-3-[2-[[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]amino]phenyl]prop-2-enoate;propan-2-yl carbonochloridate;hydroxide (CID 159519875) is sodium;2-(2-fluorophenyl)-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-1,3-thiazole-5-carboxamide;2-(2-fluorophenyl)-1,3-thiazole-5-carboxylic acid;hydroxylamine;methane;methyl (E)-3-(2-aminophenyl)prop-2-enoate;methyl (E)-3-[2-[[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]amino]phenyl]prop-2-enoate;propan-2-yl carbonochloridate;hydroxide.
What is the SMILES notation for Sodium;2-(2-fluorophenyl)-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-1,3-thiazole-5-carboxamide;2-(2-fluorophenyl)-1,3-thiazole-5-carboxylic acid;hydroxylamine;methane;methyl (E)-3-(2-aminophenyl)prop-2-enoate;methyl (E)-3-[2-[[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]amino]phenyl]prop-2-enoate;propan-2-yl carbonochloridate;hydroxide?
The canonical SMILES for Sodium;2-(2-fluorophenyl)-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-1,3-thiazole-5-carboxamide;2-(2-fluorophenyl)-1,3-thiazole-5-carboxylic acid;hydroxylamine;methane;methyl (E)-3-(2-aminophenyl)prop-2-enoate;methyl (E)-3-[2-[[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]amino]phenyl]prop-2-enoate;propan-2-yl carbonochloridate;hydroxide is C.CC(C)OC(=O)Cl.COC(=O)/C=C/c1ccccc1N.COC(=O)/C=C/c1ccccc1NC(=O)c1cnc(-c2ccccc2F)s1.NO.O=C(/C=C/c1ccccc1NC(=O)c1cnc(-c2ccccc2F)s1)NO.O=C(O)c1cnc(-c2ccccc2F)s1.[Na+].[OH-].
What is the InChIKey of Sodium;2-(2-fluorophenyl)-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-1,3-thiazole-5-carboxamide;2-(2-fluorophenyl)-1,3-thiazole-5-carboxylic acid;hydroxylamine;methane;methyl (E)-3-(2-aminophenyl)prop-2-enoate;methyl (E)-3-[2-[[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]amino]phenyl]prop-2-enoate;propan-2-yl carbonochloridate;hydroxide?
The InChIKey is MBRAUEBGEXAULI-XTUFJSALSA-M. The full InChI is InChI=1S/C20H15FN2O3S.C19H14FN3O3S.C10H6FNO2S.C10H11NO2.C4H7ClO2.CH4.H3NO.Na.H2O/c1-26-18(24)11-10-13-6-2-5-9-16(13)23-19(25)17-12-22-20(27-17)14-7-3-4-8-15(14)21;20-14-7-3-2-6-13(14)19-21-11-16(27-19)18(25)22-15-8-4-1-5-12(15)9-10-17(24)23-26;11-7-4-2-1-3-6(7)9-12-5-8(15-9)10(13)14;1-13-10(12)7-6-8-4-2-3-5-9(8)11;1-3(2)7-4(5)6;;1-2;;/h2-12H,1H3,(H,23,25);1-11,26H,(H,22,25)(H,23,24);1-5H,(H,13,14);2-7H,11H2,1H3;3H,1-2H3;1H4;2H,1H2;;1H2/q;;;;;;;+1;/p-1/b11-10+;10-9+;;7-6+;;;;;.
What are the key properties of Sodium;2-(2-fluorophenyl)-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-1,3-thiazole-5-carboxamide;2-(2-fluorophenyl)-1,3-thiazole-5-carboxylic acid;hydroxylamine;methane;methyl (E)-3-(2-aminophenyl)prop-2-enoate;methyl (E)-3-[2-[[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]amino]phenyl]prop-2-enoate;propan-2-yl carbonochloridate;hydroxide?
Sodium;2-(2-fluorophenyl)-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-1,3-thiazole-5-carboxamide;2-(2-fluorophenyl)-1,3-thiazole-5-carboxylic acid;hydroxylamine;methane;methyl (E)-3-(2-aminophenyl)prop-2-enoate;methyl (E)-3-[2-[[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]amino]phenyl]prop-2-enoate;propan-2-yl carbonochloridate;hydroxide has a molecular weight of 1377.87 g/mol, XLogP of 10.78, 15 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for Sodium;2-(2-fluorophenyl)-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-1,3-thiazole-5-carboxamide;2-(2-fluorophenyl)-1,3-thiazole-5-carboxylic acid;hydroxylamine;methane;methyl (E)-3-(2-aminophenyl)prop-2-enoate;methyl (E)-3-[2-[[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]amino]phenyl]prop-2-enoate;propan-2-yl carbonochloridate;hydroxide is sourced from PubChem (CID 159519875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159519875 — identifiers, structure, computed properties (public domain)
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