3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-ethylbenzoic acid

C28H30N2O8S2 — CID 88861703

IUPAC3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-ethylbenzoic acid
SMILESCCc1c(Oc2cnc(NC(=O)C(OC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)cccc1C(=O)O
InChIInChI=1S/C28H30N2O8S2/c1-2-21-22(27(32)33)4-3-5-23(21)38-24-16-29-28(39-24)30-26(31)25(37-18-12-14-36-15-13-18)17-6-8-19(9-7-17)40(34,35)20-10-11-20/h3-9,16,18,20,25H,2,10-15H2,1H3,(H,32,33)(H,29,30,31)
InChIKeyPTIJJSUCEYRMMO-UHFFFAOYSA-N
MW586.69 g/mol
LogP5.01
Rot. Bonds11

About 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-ethylbenzoic acid

3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-ethylbenzoic acid (PubChem CID 88861703) has the molecular formula C28H30N2O8S2 and a molecular weight of 586.69 g/mol. Its IUPAC name is 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-ethylbenzoic acid.

Molecular Properties

Compound Name3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-ethylbenzoic acid
PubChem CID88861703
Molecular FormulaC28H30N2O8S2
Molecular Weight586.69 g/mol
Exact Mass586.14
IUPAC Name3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-ethylbenzoic acid
SMILESCCc1c(Oc2cnc(NC(=O)C(OC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)cccc1C(=O)O
InChIInChI=1S/C28H30N2O8S2/c1-2-21-22(27(32)33)4-3-5-23(21)38-24-16-29-28(39-24)30-26(31)25(37-18-12-14-36-15-13-18)17-6-8-19(9-7-17)40(34,35)20-10-11-20/h3-9,16,18,20,25H,2,10-15H2,1H3,(H,32,33)(H,29,30,31)
InChIKeyPTIJJSUCEYRMMO-UHFFFAOYSA-N
XLogP5.01
TPSA141.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 55.01
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-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-ethylbenzoic acid?
The IUPAC name of 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-ethylbenzoic acid (CID 88861703) is 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-ethylbenzoic acid.
What is the SMILES notation for 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-ethylbenzoic acid?
The canonical SMILES for 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-ethylbenzoic acid is CCc1c(Oc2cnc(NC(=O)C(OC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)cccc1C(=O)O.
What is the InChIKey of 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-ethylbenzoic acid?
The InChIKey is PTIJJSUCEYRMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O8S2/c1-2-21-22(27(32)33)4-3-5-23(21)38-24-16-29-28(39-24)30-26(31)25(37-18-12-14-36-15-13-18)17-6-8-19(9-7-17)40(34,35)20-10-11-20/h3-9,16,18,20,25H,2,10-15H2,1H3,(H,32,33)(H,29,30,31).
What are the key properties of 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-ethylbenzoic acid?
3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-ethylbenzoic acid has a molecular weight of 586.69 g/mol, XLogP of 5.01, 11 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-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-ethylbenzoic acid is sourced from PubChem (CID 88861703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).