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

C26H26N2O8S2 — CID 88861656

IUPAC4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid
SMILESCc1cc(Oc2cnc(NC(=O)C(O[C@@H]3CCOC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)ccc1C(=O)O
InChIInChI=1S/C26H26N2O8S2/c1-15-12-17(4-9-21(15)25(30)31)35-22-13-27-26(37-22)28-24(29)23(36-18-10-11-34-14-18)16-2-5-19(6-3-16)38(32,33)20-7-8-20/h2-6,9,12-13,18,20,23H,7-8,10-11,14H2,1H3,(H,30,31)(H,27,28,29)/t18-,23?/m1/s1
InChIKeyVKFAKECKYCKINR-FKSKYRLFSA-N
MW558.63 g/mol
LogP4.36
Rot. Bonds10

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

4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid (PubChem CID 88861656) has the molecular formula C26H26N2O8S2 and a molecular weight of 558.63 g/mol. Its IUPAC name is 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid
PubChem CID88861656
Molecular FormulaC26H26N2O8S2
Molecular Weight558.63 g/mol
Exact Mass558.11
IUPAC Name4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid
SMILESCc1cc(Oc2cnc(NC(=O)C(O[C@@H]3CCOC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)ccc1C(=O)O
InChIInChI=1S/C26H26N2O8S2/c1-15-12-17(4-9-21(15)25(30)31)35-22-13-27-26(37-22)28-24(29)23(36-18-10-11-34-14-18)16-2-5-19(6-3-16)38(32,33)20-7-8-20/h2-6,9,12-13,18,20,23H,7-8,10-11,14H2,1H3,(H,30,31)(H,27,28,29)/t18-,23?/m1/s1
InChIKeyVKFAKECKYCKINR-FKSKYRLFSA-N
XLogP4.36
TPSA141.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.63
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid?
The IUPAC name of 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid (CID 88861656) is 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid is Cc1cc(Oc2cnc(NC(=O)C(O[C@@H]3CCOC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)ccc1C(=O)O.
What is the InChIKey of 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid?
The InChIKey is VKFAKECKYCKINR-FKSKYRLFSA-N. The full InChI is InChI=1S/C26H26N2O8S2/c1-15-12-17(4-9-21(15)25(30)31)35-22-13-27-26(37-22)28-24(29)23(36-18-10-11-34-14-18)16-2-5-19(6-3-16)38(32,33)20-7-8-20/h2-6,9,12-13,18,20,23H,7-8,10-11,14H2,1H3,(H,30,31)(H,27,28,29)/t18-,23?/m1/s1.
What are the key properties of 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid?
4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid has a molecular weight of 558.63 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 88861656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).