trans-(1R,2R)-2-[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid

C27H20F4N2O4S — CID 11444140

IUPACtrans-(1R,2R)-2-[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCC[C@H]1C(=O)c1ccc(-c2ccc(Nc3nc4ccc(OC(F)(F)F)cc4s3)c(F)c2)cc1
InChIInChI=1S/C27H20F4N2O4S/c28-20-12-16(14-4-6-15(7-5-14)24(34)18-2-1-3-19(18)25(35)36)8-10-21(20)32-26-33-22-11-9-17(13-23(22)38-26)37-27(29,30)31/h4-13,18-19H,1-3H2,(H,32,33)(H,35,36)/t18-,19-/m1/s1
InChIKeyDMGWDGVBODDSLT-RTBURBONSA-N
MW544.53 g/mol
LogP7.43
Rot. Bonds7

About trans-(1R,2R)-2-[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid

trans-(1R,2R)-2-[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid (PubChem CID 11444140) has the molecular formula C27H20F4N2O4S and a molecular weight of 544.53 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
PubChem CID11444140
Molecular FormulaC27H20F4N2O4S
Molecular Weight544.53 g/mol
Exact Mass544.11
IUPAC Nametrans-(1R,2R)-2-[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCC[C@H]1C(=O)c1ccc(-c2ccc(Nc3nc4ccc(OC(F)(F)F)cc4s3)c(F)c2)cc1
InChIInChI=1S/C27H20F4N2O4S/c28-20-12-16(14-4-6-15(7-5-14)24(34)18-2-1-3-19(18)25(35)36)8-10-21(20)32-26-33-22-11-9-17(13-23(22)38-26)37-27(29,30)31/h4-13,18-19H,1-3H2,(H,32,33)(H,35,36)/t18-,19-/m1/s1
InChIKeyDMGWDGVBODDSLT-RTBURBONSA-N
XLogP7.43
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.53
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-benzoyl-N-(6-methoxybenzo[d]thiazol-2-yl)benzamide
CID 1548163
CY477Rqr44
CID 44464393
4-(amino(phenyl)methyl)-N-(6-methoxybenzo[d]thiazol-2-yl)benzamide
CID 91664349
(R)-4-(amino(phenyl)methyl)-N-(6-methoxybenzo[d]thiazol-2-yl)benzamide
CID 110876892
(S)-4-(amino(phenyl)methyl)-N-(6-methoxybenzo[d]thiazol-2-yl)benzamide
CID 110876919
4-benzoyl-N-(6-propoxybenzo[d]thiazol-2-yl)benzamide
CID 117940920
N-(6-Methoxy-benzothiazol-2-yl)-phthalamic acid
CID 705160
2-[2-[(6-Methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]benzoic acid
CID 1297783
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-oxo-4-phenylbutanamide
CID 17529036
2-Hydroxy-5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoic acid
CID 44416117
4-[(6-Methoxy-1,3-benzothiazol-2-yl)carbamoylamino]benzoic acid
CID 87078503
N-(6-butyl-1,3-benzothiazol-2-yl)-3-(trifluoromethoxy)benzamide
CID 165390367

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid (CID 11444140) is trans-(1R,2R)-2-[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid is O=C(O)[C@@H]1CCC[C@H]1C(=O)c1ccc(-c2ccc(Nc3nc4ccc(OC(F)(F)F)cc4s3)c(F)c2)cc1.
What is the InChIKey of trans-(1R,2R)-2-[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The InChIKey is DMGWDGVBODDSLT-RTBURBONSA-N. The full InChI is InChI=1S/C27H20F4N2O4S/c28-20-12-16(14-4-6-15(7-5-14)24(34)18-2-1-3-19(18)25(35)36)8-10-21(20)32-26-33-22-11-9-17(13-23(22)38-26)37-27(29,30)31/h4-13,18-19H,1-3H2,(H,32,33)(H,35,36)/t18-,19-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
trans-(1R,2R)-2-[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid has a molecular weight of 544.53 g/mol, XLogP of 7.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 11444140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).