2-[4-[2-[5-[(4-methoxyphenyl)methylcarbamoyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethynyl]phenyl]acetic acid

C23H17F3N2O4S — CID 68646394

IUPAC2-[4-[2-[5-[(4-methoxyphenyl)methylcarbamoyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethynyl]phenyl]acetic acid
SMILESCOc1ccc(CNC(=O)c2sc(C#Cc3ccc(CC(=O)O)cc3)nc2C(F)(F)F)cc1
InChIInChI=1S/C23H17F3N2O4S/c1-32-17-9-6-16(7-10-17)13-27-22(31)20-21(23(24,25)26)28-18(33-20)11-8-14-2-4-15(5-3-14)12-19(29)30/h2-7,9-10H,12-13H2,1H3,(H,27,31)(H,29,30)
InChIKeyBVMRZGLGBAQLFN-UHFFFAOYSA-N
MW474.46 g/mol
LogP4.13
Rot. Bonds6

About 2-[4-[2-[5-[(4-methoxyphenyl)methylcarbamoyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethynyl]phenyl]acetic acid

2-[4-[2-[5-[(4-methoxyphenyl)methylcarbamoyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethynyl]phenyl]acetic acid (PubChem CID 68646394) has the molecular formula C23H17F3N2O4S and a molecular weight of 474.46 g/mol. Its IUPAC name is 2-[4-[2-[5-[(4-methoxyphenyl)methylcarbamoyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethynyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[5-[(4-methoxyphenyl)methylcarbamoyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethynyl]phenyl]acetic acid
PubChem CID68646394
Molecular FormulaC23H17F3N2O4S
Molecular Weight474.46 g/mol
Exact Mass474.09
IUPAC Name2-[4-[2-[5-[(4-methoxyphenyl)methylcarbamoyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethynyl]phenyl]acetic acid
SMILESCOc1ccc(CNC(=O)c2sc(C#Cc3ccc(CC(=O)O)cc3)nc2C(F)(F)F)cc1
InChIInChI=1S/C23H17F3N2O4S/c1-32-17-9-6-16(7-10-17)13-27-22(31)20-21(23(24,25)26)28-18(33-20)11-8-14-2-4-15(5-3-14)12-19(29)30/h2-7,9-10H,12-13H2,1H3,(H,27,31)(H,29,30)
InChIKeyBVMRZGLGBAQLFN-UHFFFAOYSA-N
XLogP4.13
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide
CID 101449414
N-benzyl-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 91573654
N-[(4-chlorophenyl)methyl]-2-[2-(4-hydroxyphenyl)ethynyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 44596299
N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936
N-benzyl-3-(4-methoxyphenyl)prop-2-ynamide
CID 12660141
4-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247341
2-(2-hydrazinyl-2-oxoethyl)-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 122172016
2-[4-[2-[(4-methoxyphenyl)methylamino]-5-methyl-1,3-thiazol-4-yl]phenyl]acetic acid
CID 58791712
N-[(4-methoxyphenyl)methyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide
CID 110465620
4-amino-2-(ethylamino)-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide
CID 116668197
4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobutanoic acid
CID 85397704
N-[(4-methoxyphenyl)methyl]-4-methylthiadiazole-5-carboxamide
CID 7576735

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-[(4-methoxyphenyl)methylcarbamoyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethynyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-[5-[(4-methoxyphenyl)methylcarbamoyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethynyl]phenyl]acetic acid (CID 68646394) is 2-[4-[2-[5-[(4-methoxyphenyl)methylcarbamoyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethynyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-[5-[(4-methoxyphenyl)methylcarbamoyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethynyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-[5-[(4-methoxyphenyl)methylcarbamoyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethynyl]phenyl]acetic acid is COc1ccc(CNC(=O)c2sc(C#Cc3ccc(CC(=O)O)cc3)nc2C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[2-[5-[(4-methoxyphenyl)methylcarbamoyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethynyl]phenyl]acetic acid?
The InChIKey is BVMRZGLGBAQLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O4S/c1-32-17-9-6-16(7-10-17)13-27-22(31)20-21(23(24,25)26)28-18(33-20)11-8-14-2-4-15(5-3-14)12-19(29)30/h2-7,9-10H,12-13H2,1H3,(H,27,31)(H,29,30).
What are the key properties of 2-[4-[2-[5-[(4-methoxyphenyl)methylcarbamoyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethynyl]phenyl]acetic acid?
2-[4-[2-[5-[(4-methoxyphenyl)methylcarbamoyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethynyl]phenyl]acetic acid has a molecular weight of 474.46 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-[(4-methoxyphenyl)methylcarbamoyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethynyl]phenyl]acetic acid is sourced from PubChem (CID 68646394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).