2-fluoro-4-[[2-[4-[4-(3-iodo-3-bicyclo[3.2.1]octanyl)phenyl]-2-methoxyphenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid

C32H30FIN2O6S2 — CID 167476772

IUPAC2-fluoro-4-[[2-[4-[4-(3-iodo-3-bicyclo[3.2.1]octanyl)phenyl]-2-methoxyphenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(-c2ccc(-c3ccc(C4(I)CC5CCC(C5)C4)cc3)cc2OC)n1
InChIInChI=1S/C32H30FIN2O6S2/c1-41-27-12-21(20-5-8-22(9-6-20)32(34)15-18-3-4-19(11-18)16-32)7-10-23(27)30-35-29(17-43-30)44(39,40)36-26-14-25(33)24(31(37)38)13-28(26)42-2/h5-10,12-14,17-19,36H,3-4,11,15-16H2,1-2H3,(H,37,38)
InChIKeyMXHCIJPBCQKLBY-UHFFFAOYSA-N
MW748.64 g/mol
LogP7.97
Rot. Bonds9

About 2-fluoro-4-[[2-[4-[4-(3-iodo-3-bicyclo[3.2.1]octanyl)phenyl]-2-methoxyphenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid

2-fluoro-4-[[2-[4-[4-(3-iodo-3-bicyclo[3.2.1]octanyl)phenyl]-2-methoxyphenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid (PubChem CID 167476772) has the molecular formula C32H30FIN2O6S2 and a molecular weight of 748.64 g/mol. Its IUPAC name is 2-fluoro-4-[[2-[4-[4-(3-iodo-3-bicyclo[3.2.1]octanyl)phenyl]-2-methoxyphenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[[2-[4-[4-(3-iodo-3-bicyclo[3.2.1]octanyl)phenyl]-2-methoxyphenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid
PubChem CID167476772
Molecular FormulaC32H30FIN2O6S2
Molecular Weight748.64 g/mol
Exact Mass748.06
IUPAC Name2-fluoro-4-[[2-[4-[4-(3-iodo-3-bicyclo[3.2.1]octanyl)phenyl]-2-methoxyphenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(-c2ccc(-c3ccc(C4(I)CC5CCC(C5)C4)cc3)cc2OC)n1
InChIInChI=1S/C32H30FIN2O6S2/c1-41-27-12-21(20-5-8-22(9-6-20)32(34)15-18-3-4-19(11-18)16-32)7-10-23(27)30-35-29(17-43-30)44(39,40)36-26-14-25(33)24(31(37)38)13-28(26)42-2/h5-10,12-14,17-19,36H,3-4,11,15-16H2,1-2H3,(H,37,38)
InChIKeyMXHCIJPBCQKLBY-UHFFFAOYSA-N
XLogP7.97
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.64
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[2-[4-[4-(3-iodo-3-bicyclo[3.2.1]octanyl)phenyl]-2-methoxyphenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid?
The IUPAC name of 2-fluoro-4-[[2-[4-[4-(3-iodo-3-bicyclo[3.2.1]octanyl)phenyl]-2-methoxyphenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid (CID 167476772) is 2-fluoro-4-[[2-[4-[4-(3-iodo-3-bicyclo[3.2.1]octanyl)phenyl]-2-methoxyphenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid.
What is the SMILES notation for 2-fluoro-4-[[2-[4-[4-(3-iodo-3-bicyclo[3.2.1]octanyl)phenyl]-2-methoxyphenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid?
The canonical SMILES for 2-fluoro-4-[[2-[4-[4-(3-iodo-3-bicyclo[3.2.1]octanyl)phenyl]-2-methoxyphenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid is COc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(-c2ccc(-c3ccc(C4(I)CC5CCC(C5)C4)cc3)cc2OC)n1.
What is the InChIKey of 2-fluoro-4-[[2-[4-[4-(3-iodo-3-bicyclo[3.2.1]octanyl)phenyl]-2-methoxyphenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid?
The InChIKey is MXHCIJPBCQKLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FIN2O6S2/c1-41-27-12-21(20-5-8-22(9-6-20)32(34)15-18-3-4-19(11-18)16-32)7-10-23(27)30-35-29(17-43-30)44(39,40)36-26-14-25(33)24(31(37)38)13-28(26)42-2/h5-10,12-14,17-19,36H,3-4,11,15-16H2,1-2H3,(H,37,38).
What are the key properties of 2-fluoro-4-[[2-[4-[4-(3-iodo-3-bicyclo[3.2.1]octanyl)phenyl]-2-methoxyphenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid?
2-fluoro-4-[[2-[4-[4-(3-iodo-3-bicyclo[3.2.1]octanyl)phenyl]-2-methoxyphenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid has a molecular weight of 748.64 g/mol, XLogP of 7.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[2-[4-[4-(3-iodo-3-bicyclo[3.2.1]octanyl)phenyl]-2-methoxyphenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid is sourced from PubChem (CID 167476772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).