2-[4-[4-[6-[[1-(2,5-difluorophenyl)cyclopropyl]carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid

C29H27F2N3O3S — CID 71696182

IUPAC2-[4-[4-[6-[[1-(2,5-difluorophenyl)cyclopropyl]carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3cn4cc(C(=O)NC5(c6cc(F)ccc6F)CC5)nc4s3)cc2)CC1
InChIInChI=1S/C29H27F2N3O3S/c30-21-9-10-23(31)22(14-21)29(11-12-29)33-27(37)24-15-34-16-25(38-28(34)32-24)20-7-5-19(6-8-20)18-3-1-17(2-4-18)13-26(35)36/h5-10,14-18H,1-4,11-13H2,(H,33,37)(H,35,36)
InChIKeyTXFWIUPMSPUEGC-UHFFFAOYSA-N
MW535.62 g/mol
LogP6.51
Rot. Bonds7

About 2-[4-[4-[6-[[1-(2,5-difluorophenyl)cyclopropyl]carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[6-[[1-(2,5-difluorophenyl)cyclopropyl]carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 71696182) has the molecular formula C29H27F2N3O3S and a molecular weight of 535.62 g/mol. Its IUPAC name is 2-[4-[4-[6-[[1-(2,5-difluorophenyl)cyclopropyl]carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[6-[[1-(2,5-difluorophenyl)cyclopropyl]carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid
PubChem CID71696182
Molecular FormulaC29H27F2N3O3S
Molecular Weight535.62 g/mol
Exact Mass535.17
IUPAC Name2-[4-[4-[6-[[1-(2,5-difluorophenyl)cyclopropyl]carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3cn4cc(C(=O)NC5(c6cc(F)ccc6F)CC5)nc4s3)cc2)CC1
InChIInChI=1S/C29H27F2N3O3S/c30-21-9-10-23(31)22(14-21)29(11-12-29)33-27(37)24-15-34-16-25(38-28(34)32-24)20-7-5-19(6-8-20)18-3-1-17(2-4-18)13-26(35)36/h5-10,14-18H,1-4,11-13H2,(H,33,37)(H,35,36)
InChIKeyTXFWIUPMSPUEGC-UHFFFAOYSA-N
XLogP6.51
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.62
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[6-[[1-(2,5-difluorophenyl)cyclopropyl]carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[6-[[1-(2,5-difluorophenyl)cyclopropyl]carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid (CID 71696182) is 2-[4-[4-[6-[[1-(2,5-difluorophenyl)cyclopropyl]carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[6-[[1-(2,5-difluorophenyl)cyclopropyl]carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[6-[[1-(2,5-difluorophenyl)cyclopropyl]carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3cn4cc(C(=O)NC5(c6cc(F)ccc6F)CC5)nc4s3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[6-[[1-(2,5-difluorophenyl)cyclopropyl]carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is TXFWIUPMSPUEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N3O3S/c30-21-9-10-23(31)22(14-21)29(11-12-29)33-27(37)24-15-34-16-25(38-28(34)32-24)20-7-5-19(6-8-20)18-3-1-17(2-4-18)13-26(35)36/h5-10,14-18H,1-4,11-13H2,(H,33,37)(H,35,36).
What are the key properties of 2-[4-[4-[6-[[1-(2,5-difluorophenyl)cyclopropyl]carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[6-[[1-(2,5-difluorophenyl)cyclopropyl]carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 535.62 g/mol, XLogP of 6.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[6-[[1-(2,5-difluorophenyl)cyclopropyl]carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 71696182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).