2-fluoro-5-methoxy-4-[[2-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-benzothiazol-6-yl]sulfonylamino]benzoic acid

C28H24F4N2O5S2 — CID 167475356

IUPAC2-fluoro-5-methoxy-4-[[2-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-benzothiazol-6-yl]sulfonylamino]benzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1ccc2nc(-c3ccc(C4CCC(C(F)(F)F)CC4)cc3)sc2c1
InChIInChI=1S/C28H24F4N2O5S2/c1-39-24-13-20(27(35)36)21(29)14-23(24)34-41(37,38)19-10-11-22-25(12-19)40-26(33-22)17-4-2-15(3-5-17)16-6-8-18(9-7-16)28(30,31)32/h2-5,10-14,16,18,34H,6-9H2,1H3,(H,35,36)
InChIKeyAZYJTRNIZSKDCO-UHFFFAOYSA-N
MW608.64 g/mol
LogP7.45
Rot. Bonds7

About 2-fluoro-5-methoxy-4-[[2-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-benzothiazol-6-yl]sulfonylamino]benzoic acid

2-fluoro-5-methoxy-4-[[2-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-benzothiazol-6-yl]sulfonylamino]benzoic acid (PubChem CID 167475356) has the molecular formula C28H24F4N2O5S2 and a molecular weight of 608.64 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-4-[[2-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-benzothiazol-6-yl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-methoxy-4-[[2-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-benzothiazol-6-yl]sulfonylamino]benzoic acid
PubChem CID167475356
Molecular FormulaC28H24F4N2O5S2
Molecular Weight608.64 g/mol
Exact Mass608.11
IUPAC Name2-fluoro-5-methoxy-4-[[2-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-benzothiazol-6-yl]sulfonylamino]benzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1ccc2nc(-c3ccc(C4CCC(C(F)(F)F)CC4)cc3)sc2c1
InChIInChI=1S/C28H24F4N2O5S2/c1-39-24-13-20(27(35)36)21(29)14-23(24)34-41(37,38)19-10-11-22-25(12-19)40-26(33-22)17-4-2-15(3-5-17)16-6-8-18(9-7-16)28(30,31)32/h2-5,10-14,16,18,34H,6-9H2,1H3,(H,35,36)
InChIKeyAZYJTRNIZSKDCO-UHFFFAOYSA-N
XLogP7.45
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.64
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methoxy-4-[[2-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-benzothiazol-6-yl]sulfonylamino]benzoic acid?
The IUPAC name of 2-fluoro-5-methoxy-4-[[2-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-benzothiazol-6-yl]sulfonylamino]benzoic acid (CID 167475356) is 2-fluoro-5-methoxy-4-[[2-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-benzothiazol-6-yl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-5-methoxy-4-[[2-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-benzothiazol-6-yl]sulfonylamino]benzoic acid?
The canonical SMILES for 2-fluoro-5-methoxy-4-[[2-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-benzothiazol-6-yl]sulfonylamino]benzoic acid is COc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1ccc2nc(-c3ccc(C4CCC(C(F)(F)F)CC4)cc3)sc2c1.
What is the InChIKey of 2-fluoro-5-methoxy-4-[[2-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-benzothiazol-6-yl]sulfonylamino]benzoic acid?
The InChIKey is AZYJTRNIZSKDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N2O5S2/c1-39-24-13-20(27(35)36)21(29)14-23(24)34-41(37,38)19-10-11-22-25(12-19)40-26(33-22)17-4-2-15(3-5-17)16-6-8-18(9-7-16)28(30,31)32/h2-5,10-14,16,18,34H,6-9H2,1H3,(H,35,36).
What are the key properties of 2-fluoro-5-methoxy-4-[[2-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-benzothiazol-6-yl]sulfonylamino]benzoic acid?
2-fluoro-5-methoxy-4-[[2-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-benzothiazol-6-yl]sulfonylamino]benzoic acid has a molecular weight of 608.64 g/mol, XLogP of 7.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methoxy-4-[[2-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-benzothiazol-6-yl]sulfonylamino]benzoic acid is sourced from PubChem (CID 167475356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).