2-fluoro-5-methoxy-4-[[2-[4-(4-propylcyclohexyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid

C26H29FN2O5S2 — CID 167475376

IUPAC2-fluoro-5-methoxy-4-[[2-[4-(4-propylcyclohexyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
SMILESCCCC1CCC(c2ccc(-c3nc(S(=O)(=O)Nc4cc(F)c(C(=O)O)cc4OC)cs3)cc2)CC1
InChIInChI=1S/C26H29FN2O5S2/c1-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)25-28-24(15-35-25)36(32,33)29-22-14-21(27)20(26(30)31)13-23(22)34-2/h9-17,29H,3-8H2,1-2H3,(H,30,31)
InChIKeyGWYYFFQEJPQGHM-UHFFFAOYSA-N
MW532.66 g/mol
LogP6.53
Rot. Bonds9

About 2-fluoro-5-methoxy-4-[[2-[4-(4-propylcyclohexyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid

2-fluoro-5-methoxy-4-[[2-[4-(4-propylcyclohexyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid (PubChem CID 167475376) has the molecular formula C26H29FN2O5S2 and a molecular weight of 532.66 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-4-[[2-[4-(4-propylcyclohexyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-methoxy-4-[[2-[4-(4-propylcyclohexyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
PubChem CID167475376
Molecular FormulaC26H29FN2O5S2
Molecular Weight532.66 g/mol
Exact Mass532.15
IUPAC Name2-fluoro-5-methoxy-4-[[2-[4-(4-propylcyclohexyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
SMILESCCCC1CCC(c2ccc(-c3nc(S(=O)(=O)Nc4cc(F)c(C(=O)O)cc4OC)cs3)cc2)CC1
InChIInChI=1S/C26H29FN2O5S2/c1-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)25-28-24(15-35-25)36(32,33)29-22-14-21(27)20(26(30)31)13-23(22)34-2/h9-17,29H,3-8H2,1-2H3,(H,30,31)
InChIKeyGWYYFFQEJPQGHM-UHFFFAOYSA-N
XLogP6.53
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.66
LogP ≤ 56.53
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-propylcyclohexyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
The IUPAC name of 2-fluoro-5-methoxy-4-[[2-[4-(4-propylcyclohexyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid (CID 167475376) is 2-fluoro-5-methoxy-4-[[2-[4-(4-propylcyclohexyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-5-methoxy-4-[[2-[4-(4-propylcyclohexyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
The canonical SMILES for 2-fluoro-5-methoxy-4-[[2-[4-(4-propylcyclohexyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid is CCCC1CCC(c2ccc(-c3nc(S(=O)(=O)Nc4cc(F)c(C(=O)O)cc4OC)cs3)cc2)CC1.
What is the InChIKey of 2-fluoro-5-methoxy-4-[[2-[4-(4-propylcyclohexyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
The InChIKey is GWYYFFQEJPQGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O5S2/c1-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)25-28-24(15-35-25)36(32,33)29-22-14-21(27)20(26(30)31)13-23(22)34-2/h9-17,29H,3-8H2,1-2H3,(H,30,31).
What are the key properties of 2-fluoro-5-methoxy-4-[[2-[4-(4-propylcyclohexyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
2-fluoro-5-methoxy-4-[[2-[4-(4-propylcyclohexyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid has a molecular weight of 532.66 g/mol, XLogP of 6.53, 9 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-propylcyclohexyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid is sourced from PubChem (CID 167475376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).