2-[5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropyl]ethanone

C23H20F3NO3S — CID 58554305

IUPAC2-[5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropyl]ethanone
SMILESCOc1ccccc1Cc1cnc(CC(=O)C2(c3ccc(OC(F)(F)F)cc3)CC2)s1
InChIInChI=1S/C23H20F3NO3S/c1-29-19-5-3-2-4-15(19)12-18-14-27-21(31-18)13-20(28)22(10-11-22)16-6-8-17(9-7-16)30-23(24,25)26/h2-9,14H,10-13H2,1H3
InChIKeyDOLXCUISEYDNRD-UHFFFAOYSA-N
MW447.48 g/mol
LogP5.48
Rot. Bonds8

About 2-[5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropyl]ethanone

2-[5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropyl]ethanone (PubChem CID 58554305) has the molecular formula C23H20F3NO3S and a molecular weight of 447.48 g/mol. Its IUPAC name is 2-[5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropyl]ethanone.

Molecular Properties

Compound Name2-[5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropyl]ethanone
PubChem CID58554305
Molecular FormulaC23H20F3NO3S
Molecular Weight447.48 g/mol
Exact Mass447.11
IUPAC Name2-[5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropyl]ethanone
SMILESCOc1ccccc1Cc1cnc(CC(=O)C2(c3ccc(OC(F)(F)F)cc3)CC2)s1
InChIInChI=1S/C23H20F3NO3S/c1-29-19-5-3-2-4-15(19)12-18-14-27-21(31-18)13-20(28)22(10-11-22)16-6-8-17(9-7-16)30-23(24,25)26/h2-9,14H,10-13H2,1H3
InChIKeyDOLXCUISEYDNRD-UHFFFAOYSA-N
XLogP5.48
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.48
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropyl]ethanone?
The IUPAC name of 2-[5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropyl]ethanone (CID 58554305) is 2-[5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropyl]ethanone.
What is the SMILES notation for 2-[5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropyl]ethanone?
The canonical SMILES for 2-[5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropyl]ethanone is COc1ccccc1Cc1cnc(CC(=O)C2(c3ccc(OC(F)(F)F)cc3)CC2)s1.
What is the InChIKey of 2-[5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropyl]ethanone?
The InChIKey is DOLXCUISEYDNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO3S/c1-29-19-5-3-2-4-15(19)12-18-14-27-21(31-18)13-20(28)22(10-11-22)16-6-8-17(9-7-16)30-23(24,25)26/h2-9,14H,10-13H2,1H3.
What are the key properties of 2-[5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropyl]ethanone?
2-[5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropyl]ethanone has a molecular weight of 447.48 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropyl]ethanone is sourced from PubChem (CID 58554305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).