2-[2-[[3-[2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid

C21H19N3O6S — CID 87229946

IUPAC2-[2-[[3-[2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1ccccc1Oc1ccccc1NC(=O)CC(=O)Nc1nc(CC(=O)O)cs1
InChIInChI=1S/C21H19N3O6S/c1-29-16-8-4-5-9-17(16)30-15-7-3-2-6-14(15)23-18(25)11-19(26)24-21-22-13(12-31-21)10-20(27)28/h2-9,12H,10-11H2,1H3,(H,23,25)(H,27,28)(H,22,24,26)
InChIKeyMUMPIQVGXJGSDB-UHFFFAOYSA-N
MW441.47 g/mol
LogP3.54
Rot. Bonds9

About 2-[2-[[3-[2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[3-[2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 87229946) has the molecular formula C21H19N3O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is 2-[2-[[3-[2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-[2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID87229946
Molecular FormulaC21H19N3O6S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC Name2-[2-[[3-[2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1ccccc1Oc1ccccc1NC(=O)CC(=O)Nc1nc(CC(=O)O)cs1
InChIInChI=1S/C21H19N3O6S/c1-29-16-8-4-5-9-17(16)30-15-7-3-2-6-14(15)23-18(25)11-19(26)24-21-22-13(12-31-21)10-20(27)28/h2-9,12H,10-11H2,1H3,(H,23,25)(H,27,28)(H,22,24,26)
InChIKeyMUMPIQVGXJGSDB-UHFFFAOYSA-N
XLogP3.54
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(2-methoxyphenyl)carbamoylamino]-1,3-thiazol-4-yl]acetic acid
CID 16772505
N-[4-[2-oxo-2-(2-phenoxyanilino)ethyl]-1,3-thiazol-2-yl]benzamide
CID 30275534
N-[4-[2-[4-(2-methoxyphenoxy)anilino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 27901869
N-(2-methoxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 29453114
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-(2-methoxyphenoxy)acetamide
CID 108745929
methyl N-[4-[2-(2-ethoxyanilino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate
CID 16883790
N-cyclopropyl-2-[2-[(2-methoxyphenyl)carbamoylamino]-1,3-thiazol-4-yl]acetamide
CID 27451343
N-(2-methoxyphenyl)-2-[2-[(4-methylphenyl)carbamothioylamino]-1,3-thiazol-4-yl]acetamide
CID 3168636
2-(2-anilino-1,3-thiazol-4-yl)-N-(2,4-dimethoxyphenyl)acetamide
CID 30940318
2-[2-[(2-methoxyphenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 18567652
N-(3-chloro-2-methylphenyl)-2-[2-[(2-methoxyphenyl)carbamoylamino]-1,3-thiazol-4-yl]acetamide
CID 26841739
N-[4-[2-(2-ethylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide
CID 18568011

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[3-[2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 87229946) is 2-[2-[[3-[2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[3-[2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[3-[2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid is COc1ccccc1Oc1ccccc1NC(=O)CC(=O)Nc1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-[[3-[2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is MUMPIQVGXJGSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6S/c1-29-16-8-4-5-9-17(16)30-15-7-3-2-6-14(15)23-18(25)11-19(26)24-21-22-13(12-31-21)10-20(27)28/h2-9,12H,10-11H2,1H3,(H,23,25)(H,27,28)(H,22,24,26).
What are the key properties of 2-[2-[[3-[2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[3-[2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 441.47 g/mol, XLogP of 3.54, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 87229946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).