2-fluoro-4-[[2-[2-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-hydroxyphenyl]-1,3-thiazol-4-yl]sulfanylamino]-5-methoxybenzoic acid

C26H15F9N2O4S2 — CID 167476754

IUPAC2-fluoro-4-[[2-[2-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-hydroxyphenyl]-1,3-thiazol-4-yl]sulfanylamino]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NSc1csc(-c2ccc(-c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)c(O)c2F)n1
InChIInChI=1S/C26H15F9N2O4S2/c1-41-18-8-15(23(39)40)16(27)9-17(18)37-43-19-10-42-22(36-19)14-7-6-13(21(38)20(14)28)11-2-4-12(5-3-11)24(29,25(30,31)32)26(33,34)35/h2-10,37-38H,1H3,(H,39,40)
InChIKeyWXDUBQXKRGWTFC-UHFFFAOYSA-N
MW654.53 g/mol
LogP8.58
Rot. Bonds8

About 2-fluoro-4-[[2-[2-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-hydroxyphenyl]-1,3-thiazol-4-yl]sulfanylamino]-5-methoxybenzoic acid

2-fluoro-4-[[2-[2-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-hydroxyphenyl]-1,3-thiazol-4-yl]sulfanylamino]-5-methoxybenzoic acid (PubChem CID 167476754) has the molecular formula C26H15F9N2O4S2 and a molecular weight of 654.53 g/mol. Its IUPAC name is 2-fluoro-4-[[2-[2-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-hydroxyphenyl]-1,3-thiazol-4-yl]sulfanylamino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[[2-[2-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-hydroxyphenyl]-1,3-thiazol-4-yl]sulfanylamino]-5-methoxybenzoic acid
PubChem CID167476754
Molecular FormulaC26H15F9N2O4S2
Molecular Weight654.53 g/mol
Exact Mass654.03
IUPAC Name2-fluoro-4-[[2-[2-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-hydroxyphenyl]-1,3-thiazol-4-yl]sulfanylamino]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NSc1csc(-c2ccc(-c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)c(O)c2F)n1
InChIInChI=1S/C26H15F9N2O4S2/c1-41-18-8-15(23(39)40)16(27)9-17(18)37-43-19-10-42-22(36-19)14-7-6-13(21(38)20(14)28)11-2-4-12(5-3-11)24(29,25(30,31)32)26(33,34)35/h2-10,37-38H,1H3,(H,39,40)
InChIKeyWXDUBQXKRGWTFC-UHFFFAOYSA-N
XLogP8.58
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.53
LogP ≤ 58.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[2-[2-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-hydroxyphenyl]-1,3-thiazol-4-yl]sulfanylamino]-5-methoxybenzoic acid?
The IUPAC name of 2-fluoro-4-[[2-[2-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-hydroxyphenyl]-1,3-thiazol-4-yl]sulfanylamino]-5-methoxybenzoic acid (CID 167476754) is 2-fluoro-4-[[2-[2-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-hydroxyphenyl]-1,3-thiazol-4-yl]sulfanylamino]-5-methoxybenzoic acid.
What is the SMILES notation for 2-fluoro-4-[[2-[2-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-hydroxyphenyl]-1,3-thiazol-4-yl]sulfanylamino]-5-methoxybenzoic acid?
The canonical SMILES for 2-fluoro-4-[[2-[2-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-hydroxyphenyl]-1,3-thiazol-4-yl]sulfanylamino]-5-methoxybenzoic acid is COc1cc(C(=O)O)c(F)cc1NSc1csc(-c2ccc(-c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)c(O)c2F)n1.
What is the InChIKey of 2-fluoro-4-[[2-[2-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-hydroxyphenyl]-1,3-thiazol-4-yl]sulfanylamino]-5-methoxybenzoic acid?
The InChIKey is WXDUBQXKRGWTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15F9N2O4S2/c1-41-18-8-15(23(39)40)16(27)9-17(18)37-43-19-10-42-22(36-19)14-7-6-13(21(38)20(14)28)11-2-4-12(5-3-11)24(29,25(30,31)32)26(33,34)35/h2-10,37-38H,1H3,(H,39,40).
What are the key properties of 2-fluoro-4-[[2-[2-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-hydroxyphenyl]-1,3-thiazol-4-yl]sulfanylamino]-5-methoxybenzoic acid?
2-fluoro-4-[[2-[2-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-hydroxyphenyl]-1,3-thiazol-4-yl]sulfanylamino]-5-methoxybenzoic acid has a molecular weight of 654.53 g/mol, XLogP of 8.58, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[2-[2-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-hydroxyphenyl]-1,3-thiazol-4-yl]sulfanylamino]-5-methoxybenzoic acid is sourced from PubChem (CID 167476754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).