2-[methoxycarbonyl-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid

C22H19F3N2O5S — CID 24875337

IUPAC2-[methoxycarbonyl-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid
SMILESCOC(=O)N(CC(=O)O)Cc1cccc(OCc2csc(-c3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C22H19F3N2O5S/c1-31-21(30)27(11-19(28)29)10-14-3-2-4-18(9-14)32-12-17-13-33-20(26-17)15-5-7-16(8-6-15)22(23,24)25/h2-9,13H,10-12H2,1H3,(H,28,29)
InChIKeyOTQXWJUPSKJAGS-UHFFFAOYSA-N
MW480.46 g/mol
LogP5.06
Rot. Bonds8

About 2-[methoxycarbonyl-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid

2-[methoxycarbonyl-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid (PubChem CID 24875337) has the molecular formula C22H19F3N2O5S and a molecular weight of 480.46 g/mol. Its IUPAC name is 2-[methoxycarbonyl-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methoxycarbonyl-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid
PubChem CID24875337
Molecular FormulaC22H19F3N2O5S
Molecular Weight480.46 g/mol
Exact Mass480.10
IUPAC Name2-[methoxycarbonyl-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid
SMILESCOC(=O)N(CC(=O)O)Cc1cccc(OCc2csc(-c3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C22H19F3N2O5S/c1-31-21(30)27(11-19(28)29)10-14-3-2-4-18(9-14)32-12-17-13-33-20(26-17)15-5-7-16(8-6-15)22(23,24)25/h2-9,13H,10-12H2,1H3,(H,28,29)
InChIKeyOTQXWJUPSKJAGS-UHFFFAOYSA-N
XLogP5.06
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.46
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[methoxycarbonyl-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[methoxycarbonyl-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid (CID 24875337) is 2-[methoxycarbonyl-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[methoxycarbonyl-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[methoxycarbonyl-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid is COC(=O)N(CC(=O)O)Cc1cccc(OCc2csc(-c3ccc(C(F)(F)F)cc3)n2)c1.
What is the InChIKey of 2-[methoxycarbonyl-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid?
The InChIKey is OTQXWJUPSKJAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O5S/c1-31-21(30)27(11-19(28)29)10-14-3-2-4-18(9-14)32-12-17-13-33-20(26-17)15-5-7-16(8-6-15)22(23,24)25/h2-9,13H,10-12H2,1H3,(H,28,29).
What are the key properties of 2-[methoxycarbonyl-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid?
2-[methoxycarbonyl-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid has a molecular weight of 480.46 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methoxycarbonyl-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 24875337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).