2-[[2-(2-methoxyphenoxy)-5-(naphthalen-2-ylcarbamoyl)-1,3-thiazol-4-yl]amino]-2-oxoacetic acid

C23H17N3O6S — CID 162657790

IUPAC2-[[2-(2-methoxyphenoxy)-5-(naphthalen-2-ylcarbamoyl)-1,3-thiazol-4-yl]amino]-2-oxoacetic acid
SMILESCOc1ccccc1Oc1nc(NC(=O)C(=O)O)c(C(=O)Nc2ccc3ccccc3c2)s1
InChIInChI=1S/C23H17N3O6S/c1-31-16-8-4-5-9-17(16)32-23-26-19(25-21(28)22(29)30)18(33-23)20(27)24-15-11-10-13-6-2-3-7-14(13)12-15/h2-12H,1H3,(H,24,27)(H,25,28)(H,29,30)
InChIKeyFTYCASXHFLOLBJ-UHFFFAOYSA-N
MW463.47 g/mol
LogP4.37
Rot. Bonds6

About 2-[[2-(2-methoxyphenoxy)-5-(naphthalen-2-ylcarbamoyl)-1,3-thiazol-4-yl]amino]-2-oxoacetic acid

2-[[2-(2-methoxyphenoxy)-5-(naphthalen-2-ylcarbamoyl)-1,3-thiazol-4-yl]amino]-2-oxoacetic acid (PubChem CID 162657790) has the molecular formula C23H17N3O6S and a molecular weight of 463.47 g/mol. Its IUPAC name is 2-[[2-(2-methoxyphenoxy)-5-(naphthalen-2-ylcarbamoyl)-1,3-thiazol-4-yl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[2-(2-methoxyphenoxy)-5-(naphthalen-2-ylcarbamoyl)-1,3-thiazol-4-yl]amino]-2-oxoacetic acid
PubChem CID162657790
Molecular FormulaC23H17N3O6S
Molecular Weight463.47 g/mol
Exact Mass463.08
IUPAC Name2-[[2-(2-methoxyphenoxy)-5-(naphthalen-2-ylcarbamoyl)-1,3-thiazol-4-yl]amino]-2-oxoacetic acid
SMILESCOc1ccccc1Oc1nc(NC(=O)C(=O)O)c(C(=O)Nc2ccc3ccccc3c2)s1
InChIInChI=1S/C23H17N3O6S/c1-31-16-8-4-5-9-17(16)32-23-26-19(25-21(28)22(29)30)18(33-23)20(27)24-15-11-10-13-6-2-3-7-14(13)12-15/h2-12H,1H3,(H,24,27)(H,25,28)(H,29,30)
InChIKeyFTYCASXHFLOLBJ-UHFFFAOYSA-N
XLogP4.37
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methoxyphenoxy)-5-(naphthalen-2-ylcarbamoyl)-1,3-thiazol-4-yl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[2-(2-methoxyphenoxy)-5-(naphthalen-2-ylcarbamoyl)-1,3-thiazol-4-yl]amino]-2-oxoacetic acid (CID 162657790) is 2-[[2-(2-methoxyphenoxy)-5-(naphthalen-2-ylcarbamoyl)-1,3-thiazol-4-yl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[2-(2-methoxyphenoxy)-5-(naphthalen-2-ylcarbamoyl)-1,3-thiazol-4-yl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[2-(2-methoxyphenoxy)-5-(naphthalen-2-ylcarbamoyl)-1,3-thiazol-4-yl]amino]-2-oxoacetic acid is COc1ccccc1Oc1nc(NC(=O)C(=O)O)c(C(=O)Nc2ccc3ccccc3c2)s1.
What is the InChIKey of 2-[[2-(2-methoxyphenoxy)-5-(naphthalen-2-ylcarbamoyl)-1,3-thiazol-4-yl]amino]-2-oxoacetic acid?
The InChIKey is FTYCASXHFLOLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O6S/c1-31-16-8-4-5-9-17(16)32-23-26-19(25-21(28)22(29)30)18(33-23)20(27)24-15-11-10-13-6-2-3-7-14(13)12-15/h2-12H,1H3,(H,24,27)(H,25,28)(H,29,30).
What are the key properties of 2-[[2-(2-methoxyphenoxy)-5-(naphthalen-2-ylcarbamoyl)-1,3-thiazol-4-yl]amino]-2-oxoacetic acid?
2-[[2-(2-methoxyphenoxy)-5-(naphthalen-2-ylcarbamoyl)-1,3-thiazol-4-yl]amino]-2-oxoacetic acid has a molecular weight of 463.47 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methoxyphenoxy)-5-(naphthalen-2-ylcarbamoyl)-1,3-thiazol-4-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 162657790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).