3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid

C28H29NO7S2 — CID 123410116

IUPAC3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2cnc(CC(=O)[C@H](CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)c1
InChIInChI=1S/C28H29NO7S2/c30-25(16-26-29-17-27(37-26)36-21-3-1-2-20(15-21)28(31)32)24(14-18-10-12-35-13-11-18)19-4-6-22(7-5-19)38(33,34)23-8-9-23/h1-7,15,17-18,23-24H,8-14,16H2,(H,31,32)/t24-/m1/s1
InChIKeyPDKNSKNPQYZESG-XMMPIXPASA-N
MW555.67 g/mol
LogP5.28
Rot. Bonds11

About 3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid

3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid (PubChem CID 123410116) has the molecular formula C28H29NO7S2 and a molecular weight of 555.67 g/mol. Its IUPAC name is 3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid.

Molecular Properties

Compound Name3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid
PubChem CID123410116
Molecular FormulaC28H29NO7S2
Molecular Weight555.67 g/mol
Exact Mass555.14
IUPAC Name3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2cnc(CC(=O)[C@H](CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)c1
InChIInChI=1S/C28H29NO7S2/c30-25(16-26-29-17-27(37-26)36-21-3-1-2-20(15-21)28(31)32)24(14-18-10-12-35-13-11-18)19-4-6-22(7-5-19)38(33,34)23-8-9-23/h1-7,15,17-18,23-24H,8-14,16H2,(H,31,32)/t24-/m1/s1
InChIKeyPDKNSKNPQYZESG-XMMPIXPASA-N
XLogP5.28
TPSA119.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.67
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)butan-2-one;3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid
CID 157259295
(2R)-N-[5-(3-acetylphenoxy)-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanamide
CID 88972975
(2R)-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)-N-[5-[3-(2H-tetrazol-5-yl)phenoxy]-1,3-thiazol-2-yl]propanamide
CID 24780394
(3R)-4-[(3S)-1-acetylpyrrolidin-3-yl]-3-(4-cyclopropylsulfonylphenyl)-1-(5-methoxy-1,3-thiazol-2-yl)butan-2-one
CID 158392917
2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid
CID 21093929
2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(hydroxymethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide
CID 86669564
5-(4-cyclopropylsulfonylphenyl)-6-(oxan-4-yl)-1-pyridin-2-ylhexane-1,4-dione
CID 59331378
ethyl 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3S)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate
CID 88861633
(2R)-N-[5-[3-(azetidine-1-carbonyl)phenoxy]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfinylphenyl)-3-(oxan-4-yl)propanamide
CID 143606191
6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine-3-carboxylic acid
CID 59331614
2-(4-cyclopropylsulfonylphenyl)-N-methoxy-N-methyl-3-(oxan-4-yl)propanamide
CID 59331597
2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)-N-pyrazin-2-ylpropanamide
CID 21093931

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid?
The IUPAC name of 3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid (CID 123410116) is 3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid.
What is the SMILES notation for 3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid?
The canonical SMILES for 3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid is O=C(O)c1cccc(Oc2cnc(CC(=O)[C@H](CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)c1.
What is the InChIKey of 3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid?
The InChIKey is PDKNSKNPQYZESG-XMMPIXPASA-N. The full InChI is InChI=1S/C28H29NO7S2/c30-25(16-26-29-17-27(37-26)36-21-3-1-2-20(15-21)28(31)32)24(14-18-10-12-35-13-11-18)19-4-6-22(7-5-19)38(33,34)23-8-9-23/h1-7,15,17-18,23-24H,8-14,16H2,(H,31,32)/t24-/m1/s1.
What are the key properties of 3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid?
3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid has a molecular weight of 555.67 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid is sourced from PubChem (CID 123410116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).