sodium 5-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]-4-oxo-1,3-thiazol-2-olate

C20H16F3N2NaO4S — CID 23710452

IUPACsodium 5-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]-4-oxo-1,3-thiazol-2-olate
SMILESCOc1ccc(CC2SC([O-])=NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C20H17F3N2O4S.Na/c1-29-15-7-4-12(9-16-18(27)25-19(28)30-16)8-14(15)17(26)24-10-11-2-5-13(6-3-11)20(21,22)23;/h2-8,16H,9-10H2,1H3,(H,24,26)(H,25,27,28);/q;+1/p-1
InChIKeyAMFHMYTVJUHGQE-UHFFFAOYSA-M
MW460.41 g/mol
LogP-0.45
Rot. Bonds6

About sodium 5-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]-4-oxo-1,3-thiazol-2-olate

sodium 5-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]-4-oxo-1,3-thiazol-2-olate (PubChem CID 23710452) has the molecular formula C20H16F3N2NaO4S and a molecular weight of 460.41 g/mol. Its IUPAC name is sodium 5-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]-4-oxo-1,3-thiazol-2-olate.

Molecular Properties

Compound Namesodium 5-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]-4-oxo-1,3-thiazol-2-olate
PubChem CID23710452
Molecular FormulaC20H16F3N2NaO4S
Molecular Weight460.41 g/mol
Exact Mass460.07
IUPAC Namesodium 5-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]-4-oxo-1,3-thiazol-2-olate
SMILESCOc1ccc(CC2SC([O-])=NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C20H17F3N2O4S.Na/c1-29-15-7-4-12(9-16-18(27)25-19(28)30-16)8-14(15)17(26)24-10-11-2-5-13(6-3-11)20(21,22)23;/h2-8,16H,9-10H2,1H3,(H,24,26)(H,25,27,28);/q;+1/p-1
InChIKeyAMFHMYTVJUHGQE-UHFFFAOYSA-M
XLogP-0.45
TPSA90.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2,2-dimethylpropanoate
CID 18678023
5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[[3-hydroxy-4-(trifluoromethyl)phenyl]methyl]-2-methoxybenzamide
CID 156614158
2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052353
N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxyphenyl]methyl]-2-methoxy-4-(trifluoromethyl)benzamide
CID 20777453
5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-hydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 15871344
N-[[4-(dimethylamino)phenyl]methyl]-5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxybenzamide
CID 15487783
ethyl 2-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenoxy]acetate
CID 139985258
2-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid
CID 85065177
5-(3-amino-2-methyl-3-oxopropyl)-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;2-methoxy-5-(2-methylsulfanylpropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 91486477
2-methoxy-5-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 11420595
5-(2,4-dioxo-1,3-thiazolidin-5-yl)-2-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 15426631
2-methoxy-5-[[[2-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid
CID 45384591

Frequently Asked Questions

What is the IUPAC name of sodium 5-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]-4-oxo-1,3-thiazol-2-olate?
The IUPAC name of sodium 5-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]-4-oxo-1,3-thiazol-2-olate (CID 23710452) is sodium 5-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]-4-oxo-1,3-thiazol-2-olate.
What is the SMILES notation for sodium 5-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]-4-oxo-1,3-thiazol-2-olate?
The canonical SMILES for sodium 5-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]-4-oxo-1,3-thiazol-2-olate is COc1ccc(CC2SC([O-])=NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1.[Na+].
What is the InChIKey of sodium 5-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]-4-oxo-1,3-thiazol-2-olate?
The InChIKey is AMFHMYTVJUHGQE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17F3N2O4S.Na/c1-29-15-7-4-12(9-16-18(27)25-19(28)30-16)8-14(15)17(26)24-10-11-2-5-13(6-3-11)20(21,22)23;/h2-8,16H,9-10H2,1H3,(H,24,26)(H,25,27,28);/q;+1/p-1.
What are the key properties of sodium 5-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]-4-oxo-1,3-thiazol-2-olate?
sodium 5-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]-4-oxo-1,3-thiazol-2-olate has a molecular weight of 460.41 g/mol, XLogP of -0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]-4-oxo-1,3-thiazol-2-olate is sourced from PubChem (CID 23710452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).