2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridine-6,7-dicarboxylic acid

C24H23N3O9S2 — CID 88861778

IUPAC2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridine-6,7-dicarboxylic acid
SMILESO=C(O)c1cnc2sc(NC(=O)C(OC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)nc2c1C(=O)O
InChIInChI=1S/C24H23N3O9S2/c28-20(27-24-26-18-17(23(31)32)16(22(29)30)11-25-21(18)37-24)19(36-13-7-9-35-10-8-13)12-1-3-14(4-2-12)38(33,34)15-5-6-15/h1-4,11,13,15,19H,5-10H2,(H,29,30)(H,31,32)(H,26,27,28)
InChIKeyPTZNNYRWKKLMDG-UHFFFAOYSA-N
MW561.59 g/mol
LogP2.90
Rot. Bonds9

About 2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridine-6,7-dicarboxylic acid

2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridine-6,7-dicarboxylic acid (PubChem CID 88861778) has the molecular formula C24H23N3O9S2 and a molecular weight of 561.59 g/mol. Its IUPAC name is 2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridine-6,7-dicarboxylic acid.

Molecular Properties

Compound Name2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridine-6,7-dicarboxylic acid
PubChem CID88861778
Molecular FormulaC24H23N3O9S2
Molecular Weight561.59 g/mol
Exact Mass561.09
IUPAC Name2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridine-6,7-dicarboxylic acid
SMILESO=C(O)c1cnc2sc(NC(=O)C(OC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)nc2c1C(=O)O
InChIInChI=1S/C24H23N3O9S2/c28-20(27-24-26-18-17(23(31)32)16(22(29)30)11-25-21(18)37-24)19(36-13-7-9-35-10-8-13)12-1-3-14(4-2-12)38(33,34)15-5-6-15/h1-4,11,13,15,19H,5-10H2,(H,29,30)(H,31,32)(H,26,27,28)
InChIKeyPTZNNYRWKKLMDG-UHFFFAOYSA-N
XLogP2.90
TPSA182.08 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.59
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-ethylbenzoic acid
CID 88861703
2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-6,7-dihydro-5H-1,3-benzothiazole-4,4-dicarboxylic acid
CID 88861797
2-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-5-fluoro-1,3-thiazol-4-yl]-2-methylbutanedioic acid
CID 88861791
1-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]pyrazole-4-carboxylic acid
CID 88861643
2-[[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-6-methoxycarbonylbenzoic acid
CID 88861785
2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(1,2-dihydroxyethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide
CID 87076050
2-cyclopentyloxy-2-(4-cyclopropylsulfonylphenyl)-N-(5-morpholin-4-yl-1,3-thiazol-2-yl)acetamide
CID 56847533
2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylbutanedioic acid
CID 88861824
N-[5-(4-cyanophenoxy)-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetamide
CID 56592624
2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(hydroxymethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide
CID 86669564
2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylpropanoic acid
CID 88861637
2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)-N-[5-[4-(2H-tetrazol-5-yl)phenoxy]-1,3-thiazol-2-yl]acetamide
CID 59610062

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridine-6,7-dicarboxylic acid?
The IUPAC name of 2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridine-6,7-dicarboxylic acid (CID 88861778) is 2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridine-6,7-dicarboxylic acid.
What is the SMILES notation for 2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridine-6,7-dicarboxylic acid?
The canonical SMILES for 2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridine-6,7-dicarboxylic acid is O=C(O)c1cnc2sc(NC(=O)C(OC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)nc2c1C(=O)O.
What is the InChIKey of 2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridine-6,7-dicarboxylic acid?
The InChIKey is PTZNNYRWKKLMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O9S2/c28-20(27-24-26-18-17(23(31)32)16(22(29)30)11-25-21(18)37-24)19(36-13-7-9-35-10-8-13)12-1-3-14(4-2-12)38(33,34)15-5-6-15/h1-4,11,13,15,19H,5-10H2,(H,29,30)(H,31,32)(H,26,27,28).
What are the key properties of 2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridine-6,7-dicarboxylic acid?
2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridine-6,7-dicarboxylic acid has a molecular weight of 561.59 g/mol, XLogP of 2.90, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridine-6,7-dicarboxylic acid is sourced from PubChem (CID 88861778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).