methyl 2-(3-chlorophenyl)-3-(3,4-dichlorobenzoyl)-1,3-thiazolidine-4-carboxylate

C18H14Cl3NO3S — CID 42728012

IUPACmethyl 2-(3-chlorophenyl)-3-(3,4-dichlorobenzoyl)-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)C1CSC(c2cccc(Cl)c2)N1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H14Cl3NO3S/c1-25-18(24)15-9-26-17(11-3-2-4-12(19)7-11)22(15)16(23)10-5-6-13(20)14(21)8-10/h2-8,15,17H,9H2,1H3
InChIKeyKQMKVPLTXAXGKT-UHFFFAOYSA-N
MW430.74 g/mol
LogP5.08
Rot. Bonds3

About methyl 2-(3-chlorophenyl)-3-(3,4-dichlorobenzoyl)-1,3-thiazolidine-4-carboxylate

methyl 2-(3-chlorophenyl)-3-(3,4-dichlorobenzoyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 42728012) has the molecular formula C18H14Cl3NO3S and a molecular weight of 430.74 g/mol. Its IUPAC name is methyl 2-(3-chlorophenyl)-3-(3,4-dichlorobenzoyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-chlorophenyl)-3-(3,4-dichlorobenzoyl)-1,3-thiazolidine-4-carboxylate
PubChem CID42728012
Molecular FormulaC18H14Cl3NO3S
Molecular Weight430.74 g/mol
Exact Mass428.98
IUPAC Namemethyl 2-(3-chlorophenyl)-3-(3,4-dichlorobenzoyl)-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)C1CSC(c2cccc(Cl)c2)N1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H14Cl3NO3S/c1-25-18(24)15-9-26-17(11-3-2-4-12(19)7-11)22(15)16(23)10-5-6-13(20)14(21)8-10/h2-8,15,17H,9H2,1H3
InChIKeyKQMKVPLTXAXGKT-UHFFFAOYSA-N
XLogP5.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.74
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,4R)-3-(2-chlorobenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 1061758
methyl (2R,4S)-3-(2-chlorobenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 1061757
methyl 2-(3,4-dichlorophenyl)-3-(4-fluorobenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42729205
methyl (2S,4R)-2-(4-chlorophenyl)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxylate
CID 1477729
butyl 3-(4-butylbenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 42658113
methyl 3-(cyclobutanecarbonyl)-2-(3,4-dichlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 42729218
propyl 3-(3-bromobenzoyl)-2-(3,4-dichlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 42729271
butyl 2-(3-chlorophenyl)-3-(4-nitrobenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42658103
methyl 2-(2-chlorophenyl)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42728767
methyl 3-(3-chlorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate
CID 42729383
methyl (2R,4R)-2-(2-chlorophenyl)-3-(4-iodobenzoyl)-1,3-thiazolidine-4-carboxylate
CID 146026666
methyl 2-(2-chlorophenyl)-3-[3-(trifluoromethyl)benzoyl]-1,3-thiazolidine-4-carboxylate
CID 42728775

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chlorophenyl)-3-(3,4-dichlorobenzoyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of methyl 2-(3-chlorophenyl)-3-(3,4-dichlorobenzoyl)-1,3-thiazolidine-4-carboxylate (CID 42728012) is methyl 2-(3-chlorophenyl)-3-(3,4-dichlorobenzoyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for methyl 2-(3-chlorophenyl)-3-(3,4-dichlorobenzoyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for methyl 2-(3-chlorophenyl)-3-(3,4-dichlorobenzoyl)-1,3-thiazolidine-4-carboxylate is COC(=O)C1CSC(c2cccc(Cl)c2)N1C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 2-(3-chlorophenyl)-3-(3,4-dichlorobenzoyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is KQMKVPLTXAXGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl3NO3S/c1-25-18(24)15-9-26-17(11-3-2-4-12(19)7-11)22(15)16(23)10-5-6-13(20)14(21)8-10/h2-8,15,17H,9H2,1H3.
What are the key properties of methyl 2-(3-chlorophenyl)-3-(3,4-dichlorobenzoyl)-1,3-thiazolidine-4-carboxylate?
methyl 2-(3-chlorophenyl)-3-(3,4-dichlorobenzoyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 430.74 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chlorophenyl)-3-(3,4-dichlorobenzoyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 42728012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).