2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]imidazo[2,1-b][1,3]thiazol-5-yl]acetic acid

C19H14F3N3O2S3 — CID 143069284

IUPAC2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]imidazo[2,1-b][1,3]thiazol-5-yl]acetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1nc2sccn2c1CC(=O)O
InChIInChI=1S/C19H14F3N3O2S3/c1-10-14(30-16(23-10)11-2-4-12(5-3-11)19(20,21)22)9-29-17-13(8-15(26)27)25-6-7-28-18(25)24-17/h2-7H,8-9H2,1H3,(H,26,27)
InChIKeyQHKHBBYJPCKFOO-UHFFFAOYSA-N
MW469.54 g/mol
LogP5.77
Rot. Bonds6

About 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]imidazo[2,1-b][1,3]thiazol-5-yl]acetic acid

2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]imidazo[2,1-b][1,3]thiazol-5-yl]acetic acid (PubChem CID 143069284) has the molecular formula C19H14F3N3O2S3 and a molecular weight of 469.54 g/mol. Its IUPAC name is 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]imidazo[2,1-b][1,3]thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]imidazo[2,1-b][1,3]thiazol-5-yl]acetic acid
PubChem CID143069284
Molecular FormulaC19H14F3N3O2S3
Molecular Weight469.54 g/mol
Exact Mass469.02
IUPAC Name2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]imidazo[2,1-b][1,3]thiazol-5-yl]acetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1nc2sccn2c1CC(=O)O
InChIInChI=1S/C19H14F3N3O2S3/c1-10-14(30-16(23-10)11-2-4-12(5-3-11)19(20,21)22)9-29-17-13(8-15(26)27)25-6-7-28-18(25)24-17/h2-7H,8-9H2,1H3,(H,26,27)
InChIKeyQHKHBBYJPCKFOO-UHFFFAOYSA-N
XLogP5.77
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(6-Phenylimidazo(2,1-b)(1,3)thiazol-3-yl)acetic acid
CID 672289
2-[6-(Thiophen-2-yl)imidazo[2,1-b][1,3]thiazol-3-yl]acetic acid
CID 16227107
Ethyl 2-(2-(6-(4-fluorophenyl)imidazo[2,1-b]thiazole-3-carboxamido)thiazol-4-yl)acetate
CID 42269976
(E)-3-[6-(4-fluorophenyl)imidazo[2,3]thiazol-5-yl]-1-(2-thienyl)-2-propen-1-one
CID 51353091
Ethyl [7-(trifluoromethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]acetate
CID 638600
(e)-3-(6-(4-Fluorophenyl)imidazo[2,1-b]thiazol-5-yl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one
CID 163359900
[6-(4-Chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetic acid
CID 12461971
2-imidazo[2,1-b][1,3]thiazol-6-yl-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 31184804
Ethyl 2-(6-(4-fluorophenyl)imidazo[2,1-b]thiazol-3-yl)acetate
CID 1502166
2-[6-(Trifluoromethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]acetic acid
CID 10470057
(Z)-2-[[6-(2,4-difluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]-3-methoxyprop-2-enoic acid
CID 19010599
3-Methoxy-2-[[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-yl]methyl]prop-2-enoic acid
CID 53873626

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]imidazo[2,1-b][1,3]thiazol-5-yl]acetic acid?
The IUPAC name of 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]imidazo[2,1-b][1,3]thiazol-5-yl]acetic acid (CID 143069284) is 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]imidazo[2,1-b][1,3]thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]imidazo[2,1-b][1,3]thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]imidazo[2,1-b][1,3]thiazol-5-yl]acetic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1nc2sccn2c1CC(=O)O.
What is the InChIKey of 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]imidazo[2,1-b][1,3]thiazol-5-yl]acetic acid?
The InChIKey is QHKHBBYJPCKFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O2S3/c1-10-14(30-16(23-10)11-2-4-12(5-3-11)19(20,21)22)9-29-17-13(8-15(26)27)25-6-7-28-18(25)24-17/h2-7H,8-9H2,1H3,(H,26,27).
What are the key properties of 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]imidazo[2,1-b][1,3]thiazol-5-yl]acetic acid?
2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]imidazo[2,1-b][1,3]thiazol-5-yl]acetic acid has a molecular weight of 469.54 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]imidazo[2,1-b][1,3]thiazol-5-yl]acetic acid is sourced from PubChem (CID 143069284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).