ethyl 2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C23H22ClN3O4S — CID 55343894

IUPACethyl 2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CC(NC(=O)c2ccccc2Cl)c2ccccc2)nc1C
InChIInChI=1S/C23H22ClN3O4S/c1-3-31-22(30)20-14(2)25-23(32-20)27-19(28)13-18(15-9-5-4-6-10-15)26-21(29)16-11-7-8-12-17(16)24/h4-12,18H,3,13H2,1-2H3,(H,26,29)(H,25,27,28)
InChIKeyQXDRFNLBGASTIW-UHFFFAOYSA-N
MW471.97 g/mol
LogP4.78
Rot. Bonds8

About ethyl 2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 55343894) has the molecular formula C23H22ClN3O4S and a molecular weight of 471.97 g/mol. Its IUPAC name is ethyl 2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID55343894
Molecular FormulaC23H22ClN3O4S
Molecular Weight471.97 g/mol
Exact Mass471.10
IUPAC Nameethyl 2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CC(NC(=O)c2ccccc2Cl)c2ccccc2)nc1C
InChIInChI=1S/C23H22ClN3O4S/c1-3-31-22(30)20-14(2)25-23(32-20)27-19(28)13-18(15-9-5-4-6-10-15)26-21(29)16-11-7-8-12-17(16)24/h4-12,18H,3,13H2,1-2H3,(H,26,29)(H,25,27,28)
InChIKeyQXDRFNLBGASTIW-UHFFFAOYSA-N
XLogP4.78
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

N-[(1R)-3-(1,3-benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 2081100
2-chloro-N-[(1S)-3-oxo-3-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]-1-phenylpropyl]benzamide
CID 2079583
N-[3-[(4-acetyl-1,3-thiazol-2-yl)amino]-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 55435292
N-[(1R)-3-(benzo[e][1,3]benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 2441003
2-chloro-N-[(1S)-3-oxo-1-phenyl-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylamino)propyl]benzamide
CID 41157074
N-[(1S)-3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 41251909
ethyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 2072961
ethyl 2-[(2-acetyloxy-2-phenylacetyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2890942
2-chloro-N-[3-[(1-methylpyrazol-3-yl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 24501980
N-[3-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 4020241
2-chloro-N-[(1S)-3-oxo-1-phenyl-3-(pyridin-2-ylamino)propyl]benzamide
CID 25332382
ethyl 2-[2-(2,3-dichlorophenoxy)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 43077610

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 55343894) is ethyl 2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CC(NC(=O)c2ccccc2Cl)c2ccccc2)nc1C.
What is the InChIKey of ethyl 2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is QXDRFNLBGASTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4S/c1-3-31-22(30)20-14(2)25-23(32-20)27-19(28)13-18(15-9-5-4-6-10-15)26-21(29)16-11-7-8-12-17(16)24/h4-12,18H,3,13H2,1-2H3,(H,26,29)(H,25,27,28).
What are the key properties of ethyl 2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 471.97 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55343894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).