methyl 2,3-dichloro-5-(1,2-thiazolidin-2-yl)benzoate

C11H11Cl2NO2S — CID 146667440

IUPACmethyl 2,3-dichloro-5-(1,2-thiazolidin-2-yl)benzoate
SMILESCOC(=O)c1cc(N2CCCS2)cc(Cl)c1Cl
InChIInChI=1S/C11H11Cl2NO2S/c1-16-11(15)8-5-7(6-9(12)10(8)13)14-3-2-4-17-14/h5-6H,2-4H2,1H3
InChIKeyYOQMZTRQICQJHV-UHFFFAOYSA-N
MW292.19 g/mol
LogP3.64
Rot. Bonds2

About methyl 2,3-dichloro-5-(1,2-thiazolidin-2-yl)benzoate

methyl 2,3-dichloro-5-(1,2-thiazolidin-2-yl)benzoate (PubChem CID 146667440) has the molecular formula C11H11Cl2NO2S and a molecular weight of 292.19 g/mol. Its IUPAC name is methyl 2,3-dichloro-5-(1,2-thiazolidin-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2,3-dichloro-5-(1,2-thiazolidin-2-yl)benzoate
PubChem CID146667440
Molecular FormulaC11H11Cl2NO2S
Molecular Weight292.19 g/mol
Exact Mass290.99
IUPAC Namemethyl 2,3-dichloro-5-(1,2-thiazolidin-2-yl)benzoate
SMILESCOC(=O)c1cc(N2CCCS2)cc(Cl)c1Cl
InChIInChI=1S/C11H11Cl2NO2S/c1-16-11(15)8-5-7(6-9(12)10(8)13)14-3-2-4-17-14/h5-6H,2-4H2,1H3
InChIKeyYOQMZTRQICQJHV-UHFFFAOYSA-N
XLogP3.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.19
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dichloro-5-(1,2-thiazolidin-2-yl)benzoate?
The IUPAC name of methyl 2,3-dichloro-5-(1,2-thiazolidin-2-yl)benzoate (CID 146667440) is methyl 2,3-dichloro-5-(1,2-thiazolidin-2-yl)benzoate.
What is the SMILES notation for methyl 2,3-dichloro-5-(1,2-thiazolidin-2-yl)benzoate?
The canonical SMILES for methyl 2,3-dichloro-5-(1,2-thiazolidin-2-yl)benzoate is COC(=O)c1cc(N2CCCS2)cc(Cl)c1Cl.
What is the InChIKey of methyl 2,3-dichloro-5-(1,2-thiazolidin-2-yl)benzoate?
The InChIKey is YOQMZTRQICQJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO2S/c1-16-11(15)8-5-7(6-9(12)10(8)13)14-3-2-4-17-14/h5-6H,2-4H2,1H3.
What are the key properties of methyl 2,3-dichloro-5-(1,2-thiazolidin-2-yl)benzoate?
methyl 2,3-dichloro-5-(1,2-thiazolidin-2-yl)benzoate has a molecular weight of 292.19 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dichloro-5-(1,2-thiazolidin-2-yl)benzoate is sourced from PubChem (CID 146667440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).