2-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid

C31H22ClF4N3O3S2 — CID 141485908

IUPAC2-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1cc(F)c2nc(N3CC(c4ccc(OCc5c(-c6ccccc6C(F)(F)F)nsc5C5CC5)cc4Cl)C3)sc2c1
InChIInChI=1S/C31H22ClF4N3O3S2/c32-23-11-18(42-14-21-26(38-44-28(21)15-5-6-15)20-3-1-2-4-22(20)31(34,35)36)7-8-19(23)17-12-39(13-17)30-37-27-24(33)9-16(29(40)41)10-25(27)43-30/h1-4,7-11,15,17H,5-6,12-14H2,(H,40,41)
InChIKeyXXBJIMNBNDREDI-UHFFFAOYSA-N
MW660.11 g/mol
LogP8.99
Rot. Bonds8

About 2-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid

2-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid (PubChem CID 141485908) has the molecular formula C31H22ClF4N3O3S2 and a molecular weight of 660.11 g/mol. Its IUPAC name is 2-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
PubChem CID141485908
Molecular FormulaC31H22ClF4N3O3S2
Molecular Weight660.11 g/mol
Exact Mass659.07
IUPAC Name2-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1cc(F)c2nc(N3CC(c4ccc(OCc5c(-c6ccccc6C(F)(F)F)nsc5C5CC5)cc4Cl)C3)sc2c1
InChIInChI=1S/C31H22ClF4N3O3S2/c32-23-11-18(42-14-21-26(38-44-28(21)15-5-6-15)20-3-1-2-4-22(20)31(34,35)36)7-8-19(23)17-12-39(13-17)30-37-27-24(33)9-16(29(40)41)10-25(27)43-30/h1-4,7-11,15,17H,5-6,12-14H2,(H,40,41)
InChIKeyXXBJIMNBNDREDI-UHFFFAOYSA-N
XLogP8.99
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.11
LogP ≤ 58.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid with MolForge

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Related Compounds

2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 130294779
2-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid
CID 130294462
5-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1,2-benzothiazole-3-carboxylic acid
CID 141485913
6-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1,2-benzothiazole-3-carboxylic acid
CID 141485915
2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 59053730
2-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.1.1]heptan-3-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 155401768
methyl 2-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate
CID 118596340
2-[4-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 162671675
2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 162491440
5-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindole-3-carboxylic acid
CID 130294457
2-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 118421654
2-[3-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 138592001

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid (CID 141485908) is 2-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1cc(F)c2nc(N3CC(c4ccc(OCc5c(-c6ccccc6C(F)(F)F)nsc5C5CC5)cc4Cl)C3)sc2c1.
What is the InChIKey of 2-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is XXBJIMNBNDREDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22ClF4N3O3S2/c32-23-11-18(42-14-21-26(38-44-28(21)15-5-6-15)20-3-1-2-4-22(20)31(34,35)36)7-8-19(23)17-12-39(13-17)30-37-27-24(33)9-16(29(40)41)10-25(27)43-30/h1-4,7-11,15,17H,5-6,12-14H2,(H,40,41).
What are the key properties of 2-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?
2-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 660.11 g/mol, XLogP of 8.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 141485908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).