3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3S)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid

C25H24N2O8S2 — CID 88861751

IUPAC3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3S)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2cnc(NC(=O)C(O[C@H]3CCOC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)c1
InChIInChI=1S/C25H24N2O8S2/c28-23(27-25-26-13-21(36-25)34-17-3-1-2-16(12-17)24(29)30)22(35-18-10-11-33-14-18)15-4-6-19(7-5-15)37(31,32)20-8-9-20/h1-7,12-13,18,20,22H,8-11,14H2,(H,29,30)(H,26,27,28)/t18-,22?/m0/s1
InChIKeyJHRRHOKUMZTXIF-HXBUSHRASA-N
MW544.61 g/mol
LogP4.05
Rot. Bonds10

About 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3S)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid

3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3S)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid (PubChem CID 88861751) has the molecular formula C25H24N2O8S2 and a molecular weight of 544.61 g/mol. Its IUPAC name is 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3S)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid.

Molecular Properties

Compound Name3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3S)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid
PubChem CID88861751
Molecular FormulaC25H24N2O8S2
Molecular Weight544.61 g/mol
Exact Mass544.10
IUPAC Name3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3S)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2cnc(NC(=O)C(O[C@H]3CCOC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)c1
InChIInChI=1S/C25H24N2O8S2/c28-23(27-25-26-13-21(36-25)34-17-3-1-2-16(12-17)24(29)30)22(35-18-10-11-33-14-18)15-4-6-19(7-5-15)37(31,32)20-8-9-20/h1-7,12-13,18,20,22H,8-11,14H2,(H,29,30)(H,26,27,28)/t18-,22?/m0/s1
InChIKeyJHRRHOKUMZTXIF-HXBUSHRASA-N
XLogP4.05
TPSA141.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3S)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid?
The IUPAC name of 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3S)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid (CID 88861751) is 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3S)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid.
What is the SMILES notation for 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3S)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid?
The canonical SMILES for 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3S)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid is O=C(O)c1cccc(Oc2cnc(NC(=O)C(O[C@H]3CCOC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)c1.
What is the InChIKey of 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3S)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid?
The InChIKey is JHRRHOKUMZTXIF-HXBUSHRASA-N. The full InChI is InChI=1S/C25H24N2O8S2/c28-23(27-25-26-13-21(36-25)34-17-3-1-2-16(12-17)24(29)30)22(35-18-10-11-33-14-18)15-4-6-19(7-5-15)37(31,32)20-8-9-20/h1-7,12-13,18,20,22H,8-11,14H2,(H,29,30)(H,26,27,28)/t18-,22?/m0/s1.
What are the key properties of 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3S)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid?
3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3S)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid has a molecular weight of 544.61 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3S)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid is sourced from PubChem (CID 88861751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).