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

C26H24ClN3O3S — CID 71696056

IUPAC2-[4-[4-[6-[(3-chlorophenyl)carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3cn4cc(C(=O)Nc5cccc(Cl)c5)nc4s3)cc2)CC1
InChIInChI=1S/C26H24ClN3O3S/c27-20-2-1-3-21(13-20)28-25(33)22-14-30-15-23(34-26(30)29-22)19-10-8-18(9-11-19)17-6-4-16(5-7-17)12-24(31)32/h1-3,8-11,13-17H,4-7,12H2,(H,28,33)(H,31,32)
InChIKeyYQQYJUCGBZVFIM-UHFFFAOYSA-N
MW494.02 g/mol
LogP6.72
Rot. Bonds6

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

2-[4-[4-[6-[(3-chlorophenyl)carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 71696056) has the molecular formula C26H24ClN3O3S and a molecular weight of 494.02 g/mol. Its IUPAC name is 2-[4-[4-[6-[(3-chlorophenyl)carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[6-[(3-chlorophenyl)carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid
PubChem CID71696056
Molecular FormulaC26H24ClN3O3S
Molecular Weight494.02 g/mol
Exact Mass493.12
IUPAC Name2-[4-[4-[6-[(3-chlorophenyl)carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3cn4cc(C(=O)Nc5cccc(Cl)c5)nc4s3)cc2)CC1
InChIInChI=1S/C26H24ClN3O3S/c27-20-2-1-3-21(13-20)28-25(33)22-14-30-15-23(34-26(30)29-22)19-10-8-18(9-11-19)17-6-4-16(5-7-17)12-24(31)32/h1-3,8-11,13-17H,4-7,12H2,(H,28,33)(H,31,32)
InChIKeyYQQYJUCGBZVFIM-UHFFFAOYSA-N
XLogP6.72
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.02
LogP ≤ 56.72
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-[(3-chlorophenyl)carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[6-[(3-chlorophenyl)carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid (CID 71696056) is 2-[4-[4-[6-[(3-chlorophenyl)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-chlorophenyl)carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[6-[(3-chlorophenyl)carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3cn4cc(C(=O)Nc5cccc(Cl)c5)nc4s3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[6-[(3-chlorophenyl)carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is YQQYJUCGBZVFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3S/c27-20-2-1-3-21(13-20)28-25(33)22-14-30-15-23(34-26(30)29-22)19-10-8-18(9-11-19)17-6-4-16(5-7-17)12-24(31)32/h1-3,8-11,13-17H,4-7,12H2,(H,28,33)(H,31,32).
What are the key properties of 2-[4-[4-[6-[(3-chlorophenyl)carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[6-[(3-chlorophenyl)carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 494.02 g/mol, XLogP of 6.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[6-[(3-chlorophenyl)carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 71696056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).