2-[4-[4-[6-[[3-(trifluoromethoxy)phenyl]carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid

C27H24F3N3O4S — CID 71696119

IUPAC2-[4-[4-[6-[[3-(trifluoromethoxy)phenyl]carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3cn4cc(C(=O)Nc5cccc(OC(F)(F)F)c5)nc4s3)cc2)CC1
InChIInChI=1S/C27H24F3N3O4S/c28-27(29,30)37-21-3-1-2-20(13-21)31-25(36)22-14-33-15-23(38-26(33)32-22)19-10-8-18(9-11-19)17-6-4-16(5-7-17)12-24(34)35/h1-3,8-11,13-17H,4-7,12H2,(H,31,36)(H,34,35)
InChIKeyVAXKVUBFXFLVMA-UHFFFAOYSA-N
MW543.57 g/mol
LogP6.96
Rot. Bonds7

About 2-[4-[4-[6-[[3-(trifluoromethoxy)phenyl]carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[6-[[3-(trifluoromethoxy)phenyl]carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 71696119) has the molecular formula C27H24F3N3O4S and a molecular weight of 543.57 g/mol. Its IUPAC name is 2-[4-[4-[6-[[3-(trifluoromethoxy)phenyl]carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[6-[[3-(trifluoromethoxy)phenyl]carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid
PubChem CID71696119
Molecular FormulaC27H24F3N3O4S
Molecular Weight543.57 g/mol
Exact Mass543.14
IUPAC Name2-[4-[4-[6-[[3-(trifluoromethoxy)phenyl]carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3cn4cc(C(=O)Nc5cccc(OC(F)(F)F)c5)nc4s3)cc2)CC1
InChIInChI=1S/C27H24F3N3O4S/c28-27(29,30)37-21-3-1-2-20(13-21)31-25(36)22-14-33-15-23(38-26(33)32-22)19-10-8-18(9-11-19)17-6-4-16(5-7-17)12-24(34)35/h1-3,8-11,13-17H,4-7,12H2,(H,31,36)(H,34,35)
InChIKeyVAXKVUBFXFLVMA-UHFFFAOYSA-N
XLogP6.96
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.57
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[6-[[3-(trifluoromethoxy)phenyl]carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[6-[[3-(trifluoromethoxy)phenyl]carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid (CID 71696119) is 2-[4-[4-[6-[[3-(trifluoromethoxy)phenyl]carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[6-[[3-(trifluoromethoxy)phenyl]carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[6-[[3-(trifluoromethoxy)phenyl]carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3cn4cc(C(=O)Nc5cccc(OC(F)(F)F)c5)nc4s3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[6-[[3-(trifluoromethoxy)phenyl]carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is VAXKVUBFXFLVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O4S/c28-27(29,30)37-21-3-1-2-20(13-21)31-25(36)22-14-33-15-23(38-26(33)32-22)19-10-8-18(9-11-19)17-6-4-16(5-7-17)12-24(34)35/h1-3,8-11,13-17H,4-7,12H2,(H,31,36)(H,34,35).
What are the key properties of 2-[4-[4-[6-[[3-(trifluoromethoxy)phenyl]carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[6-[[3-(trifluoromethoxy)phenyl]carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 543.57 g/mol, XLogP of 6.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[6-[[3-(trifluoromethoxy)phenyl]carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 71696119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).