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

C28H25ClF3N3O4S — CID 71696115

IUPAC2-[4-[4-[6-[[3-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3cn4cc(C(=O)NCc5ccc(OC(F)(F)F)c(Cl)c5)nc4s3)cc2)CC1
InChIInChI=1S/C28H25ClF3N3O4S/c29-21-11-17(3-10-23(21)39-28(30,31)32)13-33-26(38)22-14-35-15-24(40-27(35)34-22)20-8-6-19(7-9-20)18-4-1-16(2-5-18)12-25(36)37/h3,6-11,14-16,18H,1-2,4-5,12-13H2,(H,33,38)(H,36,37)
InChIKeyLKEOKECXTOKCPX-UHFFFAOYSA-N
MW592.04 g/mol
LogP7.29
Rot. Bonds8

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

2-[4-[4-[6-[[3-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 71696115) has the molecular formula C28H25ClF3N3O4S and a molecular weight of 592.04 g/mol. Its IUPAC name is 2-[4-[4-[6-[[3-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[6-[[3-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid
PubChem CID71696115
Molecular FormulaC28H25ClF3N3O4S
Molecular Weight592.04 g/mol
Exact Mass591.12
IUPAC Name2-[4-[4-[6-[[3-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3cn4cc(C(=O)NCc5ccc(OC(F)(F)F)c(Cl)c5)nc4s3)cc2)CC1
InChIInChI=1S/C28H25ClF3N3O4S/c29-21-11-17(3-10-23(21)39-28(30,31)32)13-33-26(38)22-14-35-15-24(40-27(35)34-22)20-8-6-19(7-9-20)18-4-1-16(2-5-18)12-25(36)37/h3,6-11,14-16,18H,1-2,4-5,12-13H2,(H,33,38)(H,36,37)
InChIKeyLKEOKECXTOKCPX-UHFFFAOYSA-N
XLogP7.29
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.04
LogP ≤ 57.29
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-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[6-[[3-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid (CID 71696115) is 2-[4-[4-[6-[[3-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[6-[[3-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[6-[[3-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3cn4cc(C(=O)NCc5ccc(OC(F)(F)F)c(Cl)c5)nc4s3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[6-[[3-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is LKEOKECXTOKCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3N3O4S/c29-21-11-17(3-10-23(21)39-28(30,31)32)13-33-26(38)22-14-35-15-24(40-27(35)34-22)20-8-6-19(7-9-20)18-4-1-16(2-5-18)12-25(36)37/h3,6-11,14-16,18H,1-2,4-5,12-13H2,(H,33,38)(H,36,37).
What are the key properties of 2-[4-[4-[6-[[3-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[6-[[3-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 592.04 g/mol, XLogP of 7.29, 8 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-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 71696115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).