methyl 2,4-dichloro-3-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]benzoate

C13H11Cl2N3O2S — CID 15545017

IUPACmethyl 2,4-dichloro-3-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(CN2CCS/C2=N\C#N)c1Cl
InChIInChI=1S/C13H11Cl2N3O2S/c1-20-12(19)8-2-3-10(14)9(11(8)15)6-18-4-5-21-13(18)17-7-16/h2-3H,4-6H2,1H3/b17-13-
InChIKeyVXFQEMBLUBHISF-LGMDPLHJSA-N
MW344.22 g/mol
LogP3.17
Rot. Bonds3

About methyl 2,4-dichloro-3-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]benzoate

methyl 2,4-dichloro-3-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]benzoate (PubChem CID 15545017) has the molecular formula C13H11Cl2N3O2S and a molecular weight of 344.22 g/mol. Its IUPAC name is methyl 2,4-dichloro-3-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2,4-dichloro-3-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]benzoate
PubChem CID15545017
Molecular FormulaC13H11Cl2N3O2S
Molecular Weight344.22 g/mol
Exact Mass342.99
IUPAC Namemethyl 2,4-dichloro-3-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(CN2CCS/C2=N\C#N)c1Cl
InChIInChI=1S/C13H11Cl2N3O2S/c1-20-12(19)8-2-3-10(14)9(11(8)15)6-18-4-5-21-13(18)17-7-16/h2-3H,4-6H2,1H3/b17-13-
InChIKeyVXFQEMBLUBHISF-LGMDPLHJSA-N
XLogP3.17
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(bromomethyl)-2,4-dichlorobenzoate
CID 15477480
(3-benzyl-1,3-thiazolidin-2-ylidene)cyanamide
CID 14306192
[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 90028683
methyl 2,4-dichloro-3-[(5-methyltetrazol-2-yl)methyl]benzoate
CID 57437280
methyl 4-acetyloxy-4-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]cyclohexa-1,5-diene-1-carboxylate
CID 139836724
[5,6-dichloro-1-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]cyclohexa-2,4-dien-1-yl] benzoate
CID 139836723
methyl 2,4-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoate
CID 67768456
methyl 2,4-dichloro-3-fluorobenzoate
CID 121228328
methyl 2-chloro-4-cyano-3-methylbenzoate
CID 130064485
methyl 2-chloro-5-cyanobenzoate
CID 16659388
methyl 3-bromo-4-chloro-2-cyanobenzoate
CID 130621239
2-[(2,6-dichloro-3-methoxycarbonylphenyl)methyl]-4-(iodomethyl)-5-methylbenzene-1,3-dicarboxylic acid
CID 175316930

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dichloro-3-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]benzoate?
The IUPAC name of methyl 2,4-dichloro-3-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]benzoate (CID 15545017) is methyl 2,4-dichloro-3-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]benzoate.
What is the SMILES notation for methyl 2,4-dichloro-3-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]benzoate?
The canonical SMILES for methyl 2,4-dichloro-3-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]benzoate is COC(=O)c1ccc(Cl)c(CN2CCS/C2=N\C#N)c1Cl.
What is the InChIKey of methyl 2,4-dichloro-3-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]benzoate?
The InChIKey is VXFQEMBLUBHISF-LGMDPLHJSA-N. The full InChI is InChI=1S/C13H11Cl2N3O2S/c1-20-12(19)8-2-3-10(14)9(11(8)15)6-18-4-5-21-13(18)17-7-16/h2-3H,4-6H2,1H3/b17-13-.
What are the key properties of methyl 2,4-dichloro-3-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]benzoate?
methyl 2,4-dichloro-3-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]benzoate has a molecular weight of 344.22 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dichloro-3-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]benzoate is sourced from PubChem (CID 15545017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).