4-[[2-[6-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid

C24H24FN3O5S2 — CID 167475332

IUPAC4-[[2-[6-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(-c2ccc(C3=CCC(C)(C)CC3)nc2)n1
InChIInChI=1S/C24H24FN3O5S2/c1-24(2)8-6-14(7-9-24)18-5-4-15(12-26-18)22-27-21(13-34-22)35(31,32)28-19-11-17(25)16(23(29)30)10-20(19)33-3/h4-6,10-13,28H,7-9H2,1-3H3,(H,29,30)
InChIKeyJPMBZXNJTPQVCA-UHFFFAOYSA-N
MW517.60 g/mol
LogP5.45
Rot. Bonds7

About 4-[[2-[6-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid

4-[[2-[6-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid (PubChem CID 167475332) has the molecular formula C24H24FN3O5S2 and a molecular weight of 517.60 g/mol. Its IUPAC name is 4-[[2-[6-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[2-[6-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
PubChem CID167475332
Molecular FormulaC24H24FN3O5S2
Molecular Weight517.60 g/mol
Exact Mass517.11
IUPAC Name4-[[2-[6-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(-c2ccc(C3=CCC(C)(C)CC3)nc2)n1
InChIInChI=1S/C24H24FN3O5S2/c1-24(2)8-6-14(7-9-24)18-5-4-15(12-26-18)22-27-21(13-34-22)35(31,32)28-19-11-17(25)16(23(29)30)10-20(19)33-3/h4-6,10-13,28H,7-9H2,1-3H3,(H,29,30)
InChIKeyJPMBZXNJTPQVCA-UHFFFAOYSA-N
XLogP5.45
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.60
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[6-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[6-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid?
The IUPAC name of 4-[[2-[6-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid (CID 167475332) is 4-[[2-[6-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid.
What is the SMILES notation for 4-[[2-[6-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid?
The canonical SMILES for 4-[[2-[6-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid is COc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(-c2ccc(C3=CCC(C)(C)CC3)nc2)n1.
What is the InChIKey of 4-[[2-[6-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid?
The InChIKey is JPMBZXNJTPQVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O5S2/c1-24(2)8-6-14(7-9-24)18-5-4-15(12-26-18)22-27-21(13-34-22)35(31,32)28-19-11-17(25)16(23(29)30)10-20(19)33-3/h4-6,10-13,28H,7-9H2,1-3H3,(H,29,30).
What are the key properties of 4-[[2-[6-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid?
4-[[2-[6-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid has a molecular weight of 517.60 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[6-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid is sourced from PubChem (CID 167475332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).