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

C19H23N3O5S — CID 87231046

IUPAC2-[2-[[3-[4-methyl-N-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCc1ccc(N(OCC(C)C)C(=O)CC(=O)Nc2nc(CC(=O)O)cs2)cc1
InChIInChI=1S/C19H23N3O5S/c1-12(2)10-27-22(15-6-4-13(3)5-7-15)17(24)9-16(23)21-19-20-14(11-28-19)8-18(25)26/h4-7,11-12H,8-10H2,1-3H3,(H,25,26)(H,20,21,23)
InChIKeyZVBIOOZPXULKNJ-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.03
Rot. Bonds9

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

2-[2-[[3-[4-methyl-N-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 87231046) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-[2-[[3-[4-methyl-N-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-[4-methyl-N-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID87231046
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name2-[2-[[3-[4-methyl-N-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCc1ccc(N(OCC(C)C)C(=O)CC(=O)Nc2nc(CC(=O)O)cs2)cc1
InChIInChI=1S/C19H23N3O5S/c1-12(2)10-27-22(15-6-4-13(3)5-7-15)17(24)9-16(23)21-19-20-14(11-28-19)8-18(25)26/h4-7,11-12H,8-10H2,1-3H3,(H,25,26)(H,20,21,23)
InChIKeyZVBIOOZPXULKNJ-UHFFFAOYSA-N
XLogP3.03
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[[3-[4-methyl-N-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[[3-[4-methyl-N-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid
CID 87231434
2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid
CID 59732755
2-[2-[[2-(3,4-dimethylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 60708471
2-[2-[[4-methyl-2-(2-methylpropylsulfanyl)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid
CID 59732935
2-[2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 10638013
2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetic acid
CID 16785815
2-[2-(2-methylbutanoylamino)-1,3-thiazol-4-yl]acetic acid
CID 16791992
2-[2-[(2-chloro-4-methylbenzoyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 106860455
2-[[2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetyl]amino]acetic acid
CID 59732768
2-[2-[[2-[(4-fluorobenzoyl)-(2-methylpropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 4690946
2-[2-[[2-(2-methoxyethoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 43170611
methyl 2-[2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 46432778

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[4-methyl-N-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[3-[4-methyl-N-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 87231046) is 2-[2-[[3-[4-methyl-N-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[3-[4-methyl-N-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[3-[4-methyl-N-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid is Cc1ccc(N(OCC(C)C)C(=O)CC(=O)Nc2nc(CC(=O)O)cs2)cc1.
What is the InChIKey of 2-[2-[[3-[4-methyl-N-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is ZVBIOOZPXULKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-12(2)10-27-22(15-6-4-13(3)5-7-15)17(24)9-16(23)21-19-20-14(11-28-19)8-18(25)26/h4-7,11-12H,8-10H2,1-3H3,(H,25,26)(H,20,21,23).
What are the key properties of 2-[2-[[3-[4-methyl-N-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[3-[4-methyl-N-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 405.48 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[4-methyl-N-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 87231046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).