methyl 2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate

C23H24Cl2N2O5S — CID 23440134

IUPACmethyl 2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)C1CSCN1C(C)=O
InChIInChI=1S/C23H24Cl2N2O5S/c1-14(28)27-13-33-12-21(27)22(29)26-20(23(30)31-2)10-15-6-8-16(9-7-15)32-11-17-18(24)4-3-5-19(17)25/h3-9,20-21H,10-13H2,1-2H3,(H,26,29)
InChIKeyDLPXOZOQPMMPJG-UHFFFAOYSA-N
MW511.43 g/mol
LogP3.69
Rot. Bonds8

About methyl 2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate

methyl 2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate (PubChem CID 23440134) has the molecular formula C23H24Cl2N2O5S and a molecular weight of 511.43 g/mol. Its IUPAC name is methyl 2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
PubChem CID23440134
Molecular FormulaC23H24Cl2N2O5S
Molecular Weight511.43 g/mol
Exact Mass510.08
IUPAC Namemethyl 2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)C1CSCN1C(C)=O
InChIInChI=1S/C23H24Cl2N2O5S/c1-14(28)27-13-33-12-21(27)22(29)26-20(23(30)31-2)10-15-6-8-16(9-7-15)32-11-17-18(24)4-3-5-19(17)25/h3-9,20-21H,10-13H2,1-2H3,(H,26,29)
InChIKeyDLPXOZOQPMMPJG-UHFFFAOYSA-N
XLogP3.69
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate with MolForge

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Related Compounds

3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(2-piperidin-1-ylethoxycarbonyl)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid
CID 20614667
4-[(2S)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-methoxy-3-oxopropyl]benzoic acid
CID 70089773
(2,4,6-trichlorophenyl) 4-[(2S)-2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-methoxy-3-oxopropyl]benzoate
CID 70077789
methyl (2S)-2-[[(1S,3R)-3-carbamoyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 59079951
methyl 2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 22386629
5-[4-[[3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-5-oxopentanoic acid
CID 20614703
(3R)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]ethyl]carbamoyl]-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 91157244
(2R)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 129407526
(2S)-2-[[(1S,3R)-3-acetyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 59077136
(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]propanoic acid
CID 10304424
methyl (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(4-methylphenyl)-2-sulfanylbenzoyl]amino]propanoate
CID 56991986
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(hydroxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid
CID 18185140

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate?
The IUPAC name of methyl 2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate (CID 23440134) is methyl 2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate.
What is the SMILES notation for methyl 2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate?
The canonical SMILES for methyl 2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate is COC(=O)C(Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)C1CSCN1C(C)=O.
What is the InChIKey of methyl 2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate?
The InChIKey is DLPXOZOQPMMPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N2O5S/c1-14(28)27-13-33-12-21(27)22(29)26-20(23(30)31-2)10-15-6-8-16(9-7-15)32-11-17-18(24)4-3-5-19(17)25/h3-9,20-21H,10-13H2,1-2H3,(H,26,29).
What are the key properties of methyl 2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate?
methyl 2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate has a molecular weight of 511.43 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate is sourced from PubChem (CID 23440134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).