2-(3,4-dichlorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate

C10H9Cl2NO2S — CID 4111322

IUPAC2-(3,4-dichlorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
SMILESO=C([O-])C1CSC(c2ccc(Cl)c(Cl)c2)[NH2+]1
InChIInChI=1S/C10H9Cl2NO2S/c11-6-2-1-5(3-7(6)12)9-13-8(4-16-9)10(14)15/h1-3,8-9,13H,4H2,(H,14,15)
InChIKeyJFVLZAPPBGHGBP-UHFFFAOYSA-N
MW278.16 g/mol
LogP0.42
Rot. Bonds2

About 2-(3,4-dichlorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate

2-(3,4-dichlorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate (PubChem CID 4111322) has the molecular formula C10H9Cl2NO2S and a molecular weight of 278.16 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
PubChem CID4111322
Molecular FormulaC10H9Cl2NO2S
Molecular Weight278.16 g/mol
Exact Mass276.97
IUPAC Name2-(3,4-dichlorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
SMILESO=C([O-])C1CSC(c2ccc(Cl)c(Cl)c2)[NH2+]1
InChIInChI=1S/C10H9Cl2NO2S/c11-6-2-1-5(3-7(6)12)9-13-8(4-16-9)10(14)15/h1-3,8-9,13H,4H2,(H,14,15)
InChIKeyJFVLZAPPBGHGBP-UHFFFAOYSA-N
XLogP0.42
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.16
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-2-(4-methylphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6934774
(2R,4S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6922415
(2S,4R)-2-(3-bromophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6929037
(2S,4S)-2-(2-chlorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6923329
(2S,4R)-2-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate
CID 7282540
(2S,4R)-2-(3-benzoyloxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 7288244
(2S,4S)-2-(2-hydroxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6923941
2-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate
CID 4226688
(2R,4S)-2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6922601
2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate
CID 5078204
2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 5080963
(2R,4R)-1,3-thiazolidin-3-ium-2,4-dicarboxylate
CID 7062204

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The IUPAC name of 2-(3,4-dichlorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate (CID 4111322) is 2-(3,4-dichlorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate is O=C([O-])C1CSC(c2ccc(Cl)c(Cl)c2)[NH2+]1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The InChIKey is JFVLZAPPBGHGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2NO2S/c11-6-2-1-5(3-7(6)12)9-13-8(4-16-9)10(14)15/h1-3,8-9,13H,4H2,(H,14,15).
What are the key properties of 2-(3,4-dichlorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
2-(3,4-dichlorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate has a molecular weight of 278.16 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate is sourced from PubChem (CID 4111322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).