2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-(4-methyl-1,3-thiazol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide

C18H19F3N2O3S — CID 60560434

IUPAC2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-(4-methyl-1,3-thiazol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESC/C=C/c1ccc(OCC(=O)N(CC(F)(F)F)c2nc(C)cs2)c(OC)c1
InChIInChI=1S/C18H19F3N2O3S/c1-4-5-13-6-7-14(15(8-13)25-3)26-9-16(24)23(11-18(19,20)21)17-22-12(2)10-27-17/h4-8,10H,9,11H2,1-3H3/b5-4+
InChIKeyRIKLPPZGGHILGB-SNAWJCMRSA-N
MW400.42 g/mol
LogP4.47
Rot. Bonds7

About 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-(4-methyl-1,3-thiazol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide

2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-(4-methyl-1,3-thiazol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 60560434) has the molecular formula C18H19F3N2O3S and a molecular weight of 400.42 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-(4-methyl-1,3-thiazol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-(4-methyl-1,3-thiazol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID60560434
Molecular FormulaC18H19F3N2O3S
Molecular Weight400.42 g/mol
Exact Mass400.11
IUPAC Name2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-(4-methyl-1,3-thiazol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESC/C=C/c1ccc(OCC(=O)N(CC(F)(F)F)c2nc(C)cs2)c(OC)c1
InChIInChI=1S/C18H19F3N2O3S/c1-4-5-13-6-7-14(15(8-13)25-3)26-9-16(24)23(11-18(19,20)21)17-22-12(2)10-27-17/h4-8,10H,9,11H2,1-3H3/b5-4+
InChIKeyRIKLPPZGGHILGB-SNAWJCMRSA-N
XLogP4.47
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-(4-methyl-1,3-thiazol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-(4-methyl-1,3-thiazol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide (CID 60560434) is 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-(4-methyl-1,3-thiazol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-(4-methyl-1,3-thiazol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-(4-methyl-1,3-thiazol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide is C/C=C/c1ccc(OCC(=O)N(CC(F)(F)F)c2nc(C)cs2)c(OC)c1.
What is the InChIKey of 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-(4-methyl-1,3-thiazol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is RIKLPPZGGHILGB-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H19F3N2O3S/c1-4-5-13-6-7-14(15(8-13)25-3)26-9-16(24)23(11-18(19,20)21)17-22-12(2)10-27-17/h4-8,10H,9,11H2,1-3H3/b5-4+.
What are the key properties of 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-(4-methyl-1,3-thiazol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide?
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-(4-methyl-1,3-thiazol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 400.42 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-(4-methyl-1,3-thiazol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 60560434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).