propyl 3-(1,3-benzodioxole-5-carbonyl)-2-(3,4-dichlorophenyl)-1,3-thiazolidine-4-carboxylate

C21H19Cl2NO5S — CID 42729273

IUPACpropyl 3-(1,3-benzodioxole-5-carbonyl)-2-(3,4-dichlorophenyl)-1,3-thiazolidine-4-carboxylate
SMILESCCCOC(=O)C1CSC(c2ccc(Cl)c(Cl)c2)N1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H19Cl2NO5S/c1-2-7-27-21(26)16-10-30-20(13-3-5-14(22)15(23)8-13)24(16)19(25)12-4-6-17-18(9-12)29-11-28-17/h3-6,8-9,16,20H,2,7,10-11H2,1H3
InChIKeyVTOFNLQEWBBZHW-UHFFFAOYSA-N
MW468.36 g/mol
LogP4.93
Rot. Bonds5

About propyl 3-(1,3-benzodioxole-5-carbonyl)-2-(3,4-dichlorophenyl)-1,3-thiazolidine-4-carboxylate

propyl 3-(1,3-benzodioxole-5-carbonyl)-2-(3,4-dichlorophenyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 42729273) has the molecular formula C21H19Cl2NO5S and a molecular weight of 468.36 g/mol. Its IUPAC name is propyl 3-(1,3-benzodioxole-5-carbonyl)-2-(3,4-dichlorophenyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namepropyl 3-(1,3-benzodioxole-5-carbonyl)-2-(3,4-dichlorophenyl)-1,3-thiazolidine-4-carboxylate
PubChem CID42729273
Molecular FormulaC21H19Cl2NO5S
Molecular Weight468.36 g/mol
Exact Mass467.04
IUPAC Namepropyl 3-(1,3-benzodioxole-5-carbonyl)-2-(3,4-dichlorophenyl)-1,3-thiazolidine-4-carboxylate
SMILESCCCOC(=O)C1CSC(c2ccc(Cl)c(Cl)c2)N1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H19Cl2NO5S/c1-2-7-27-21(26)16-10-30-20(13-3-5-14(22)15(23)8-13)24(16)19(25)12-4-6-17-18(9-12)29-11-28-17/h3-6,8-9,16,20H,2,7,10-11H2,1H3
InChIKeyVTOFNLQEWBBZHW-UHFFFAOYSA-N
XLogP4.93
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.36
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze propyl 3-(1,3-benzodioxole-5-carbonyl)-2-(3,4-dichlorophenyl)-1,3-thiazolidine-4-carboxylate with MolForge

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Related Compounds

propyl 3-(3-bromobenzoyl)-2-(3,4-dichlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 42729271
propyl 2-(3,4-dichlorophenyl)-3-(2-phenylacetyl)-1,3-thiazolidine-4-carboxylate
CID 42729261
propyl 2-(3,4-dichlorophenyl)-3-(3-methylbutanoyl)-1,3-thiazolidine-4-carboxylate
CID 42729277
propyl 2-(2-chlorophenyl)-3-(naphthalene-2-carbonyl)-1,3-thiazolidine-4-carboxylate
CID 5203660
2-methylpropyl 2-(3,4-dichlorophenyl)-3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42729397
propyl (2S,4R)-3-benzoyl-2-(2-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 7231770
propyl 3-(2,4-dichlorobenzoyl)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate
CID 42728427
2-(3,4-dichlorophenyl)-3-(4-methylbenzoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide
CID 42744012
butyl 2-(3-chlorophenyl)-3-(4-nitrobenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42658103
butyl 2-(3-chlorophenyl)-3-(furan-2-carbonyl)-1,3-thiazolidine-4-carboxylate
CID 42729576
methyl 3-(cyclobutanecarbonyl)-2-(3,4-dichlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 42729218
propyl (2R,4S)-3-(4-bromobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 7330944

Frequently Asked Questions

What is the IUPAC name of propyl 3-(1,3-benzodioxole-5-carbonyl)-2-(3,4-dichlorophenyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of propyl 3-(1,3-benzodioxole-5-carbonyl)-2-(3,4-dichlorophenyl)-1,3-thiazolidine-4-carboxylate (CID 42729273) is propyl 3-(1,3-benzodioxole-5-carbonyl)-2-(3,4-dichlorophenyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for propyl 3-(1,3-benzodioxole-5-carbonyl)-2-(3,4-dichlorophenyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for propyl 3-(1,3-benzodioxole-5-carbonyl)-2-(3,4-dichlorophenyl)-1,3-thiazolidine-4-carboxylate is CCCOC(=O)C1CSC(c2ccc(Cl)c(Cl)c2)N1C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of propyl 3-(1,3-benzodioxole-5-carbonyl)-2-(3,4-dichlorophenyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is VTOFNLQEWBBZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO5S/c1-2-7-27-21(26)16-10-30-20(13-3-5-14(22)15(23)8-13)24(16)19(25)12-4-6-17-18(9-12)29-11-28-17/h3-6,8-9,16,20H,2,7,10-11H2,1H3.
What are the key properties of propyl 3-(1,3-benzodioxole-5-carbonyl)-2-(3,4-dichlorophenyl)-1,3-thiazolidine-4-carboxylate?
propyl 3-(1,3-benzodioxole-5-carbonyl)-2-(3,4-dichlorophenyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 468.36 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(1,3-benzodioxole-5-carbonyl)-2-(3,4-dichlorophenyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 42729273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).