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

C23H17N3O5S — CID 132578564

IUPAC2-[[2-(3-methylphenoxy)-5-(naphthalen-2-ylcarbamoyl)-1,3-thiazol-4-yl]amino]-2-oxoacetic acid
SMILESCc1cccc(Oc2nc(NC(=O)C(=O)O)c(C(=O)Nc3ccc4ccccc4c3)s2)c1
InChIInChI=1S/C23H17N3O5S/c1-13-5-4-8-17(11-13)31-23-26-19(25-21(28)22(29)30)18(32-23)20(27)24-16-10-9-14-6-2-3-7-15(14)12-16/h2-12H,1H3,(H,24,27)(H,25,28)(H,29,30)
InChIKeyLUFYGRXVPYDVQJ-UHFFFAOYSA-N
MW447.47 g/mol
LogP4.67
Rot. Bonds5

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

2-[[2-(3-methylphenoxy)-5-(naphthalen-2-ylcarbamoyl)-1,3-thiazol-4-yl]amino]-2-oxoacetic acid (PubChem CID 132578564) has the molecular formula C23H17N3O5S and a molecular weight of 447.47 g/mol. Its IUPAC name is 2-[[2-(3-methylphenoxy)-5-(naphthalen-2-ylcarbamoyl)-1,3-thiazol-4-yl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[2-(3-methylphenoxy)-5-(naphthalen-2-ylcarbamoyl)-1,3-thiazol-4-yl]amino]-2-oxoacetic acid
PubChem CID132578564
Molecular FormulaC23H17N3O5S
Molecular Weight447.47 g/mol
Exact Mass447.09
IUPAC Name2-[[2-(3-methylphenoxy)-5-(naphthalen-2-ylcarbamoyl)-1,3-thiazol-4-yl]amino]-2-oxoacetic acid
SMILESCc1cccc(Oc2nc(NC(=O)C(=O)O)c(C(=O)Nc3ccc4ccccc4c3)s2)c1
InChIInChI=1S/C23H17N3O5S/c1-13-5-4-8-17(11-13)31-23-26-19(25-21(28)22(29)30)18(32-23)20(27)24-16-10-9-14-6-2-3-7-15(14)12-16/h2-12H,1H3,(H,24,27)(H,25,28)(H,29,30)
InChIKeyLUFYGRXVPYDVQJ-UHFFFAOYSA-N
XLogP4.67
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(3-chlorophenoxy)-5-(naphthalen-2-ylcarbamoyl)-1,3-thiazol-4-yl]amino]-2-oxoacetic acid
CID 162648714
2-[[2-(2-methoxyphenoxy)-5-(naphthalen-2-ylcarbamoyl)-1,3-thiazol-4-yl]amino]-2-oxoacetic acid
CID 162657790
2-amino-4-methyl-N-naphthalen-2-yl-1,3-thiazole-5-carboxamide
CID 62794262
2-[2-methyl-5-(naphthalen-2-ylcarbamoyl)thiophen-3-yl]acetic acid
CID 854084
N-(3-methylphenyl)-4-phenoxybenzamide
CID 7946520
4-fluoro-3-methyl-N-[4-(3-methylphenoxy)phenyl]-1-benzothiophene-2-carboxamide
CID 7603352
4-methyl-2-[(3-methylphenoxy)methyl]-N-(4-propan-2-ylphenyl)-1,3-thiazole-5-carboxamide
CID 46741080
5-ethyl-4-methyl-N-[4-(3-methylphenoxy)phenyl]thiophene-2-carboxamide
CID 7925009
2-benzyl-4-methyl-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 39886571
2-chloro-N-(3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 850554
2-[[2-(4-methylpiperazin-1-yl)-5-(naphthalen-2-ylcarbamoyl)-1,3-thiazol-4-yl]amino]acetic acid
CID 162664514
N-(3-naphthalen-2-yloxyphenyl)acetamide
CID 71156920

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methylphenoxy)-5-(naphthalen-2-ylcarbamoyl)-1,3-thiazol-4-yl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[2-(3-methylphenoxy)-5-(naphthalen-2-ylcarbamoyl)-1,3-thiazol-4-yl]amino]-2-oxoacetic acid (CID 132578564) is 2-[[2-(3-methylphenoxy)-5-(naphthalen-2-ylcarbamoyl)-1,3-thiazol-4-yl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[2-(3-methylphenoxy)-5-(naphthalen-2-ylcarbamoyl)-1,3-thiazol-4-yl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[2-(3-methylphenoxy)-5-(naphthalen-2-ylcarbamoyl)-1,3-thiazol-4-yl]amino]-2-oxoacetic acid is Cc1cccc(Oc2nc(NC(=O)C(=O)O)c(C(=O)Nc3ccc4ccccc4c3)s2)c1.
What is the InChIKey of 2-[[2-(3-methylphenoxy)-5-(naphthalen-2-ylcarbamoyl)-1,3-thiazol-4-yl]amino]-2-oxoacetic acid?
The InChIKey is LUFYGRXVPYDVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O5S/c1-13-5-4-8-17(11-13)31-23-26-19(25-21(28)22(29)30)18(32-23)20(27)24-16-10-9-14-6-2-3-7-15(14)12-16/h2-12H,1H3,(H,24,27)(H,25,28)(H,29,30).
What are the key properties of 2-[[2-(3-methylphenoxy)-5-(naphthalen-2-ylcarbamoyl)-1,3-thiazol-4-yl]amino]-2-oxoacetic acid?
2-[[2-(3-methylphenoxy)-5-(naphthalen-2-ylcarbamoyl)-1,3-thiazol-4-yl]amino]-2-oxoacetic acid has a molecular weight of 447.47 g/mol, XLogP of 4.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methylphenoxy)-5-(naphthalen-2-ylcarbamoyl)-1,3-thiazol-4-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 132578564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).