[5,6-dichloro-1-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]cyclohexa-2,4-dien-1-yl] benzoate

C18H15Cl2N3O2S — CID 139836723

IUPAC[5,6-dichloro-1-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]cyclohexa-2,4-dien-1-yl] benzoate
SMILESN#C/N=C1\SCCN1CC1(OC(=O)c2ccccc2)C=CC=C(Cl)C1Cl
InChIInChI=1S/C18H15Cl2N3O2S/c19-14-7-4-8-18(15(14)20,11-23-9-10-26-17(23)22-12-21)25-16(24)13-5-2-1-3-6-13/h1-8,15H,9-11H2/b22-17-
InChIKeyCNIVRJDCBGTLHU-XLNRJJMWSA-N
MW408.31 g/mol
LogP3.77
Rot. Bonds4

About [5,6-dichloro-1-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]cyclohexa-2,4-dien-1-yl] benzoate

[5,6-dichloro-1-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]cyclohexa-2,4-dien-1-yl] benzoate (PubChem CID 139836723) has the molecular formula C18H15Cl2N3O2S and a molecular weight of 408.31 g/mol. Its IUPAC name is [5,6-dichloro-1-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]cyclohexa-2,4-dien-1-yl] benzoate.

Molecular Properties

Compound Name[5,6-dichloro-1-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]cyclohexa-2,4-dien-1-yl] benzoate
PubChem CID139836723
Molecular FormulaC18H15Cl2N3O2S
Molecular Weight408.31 g/mol
Exact Mass407.03
IUPAC Name[5,6-dichloro-1-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]cyclohexa-2,4-dien-1-yl] benzoate
SMILESN#C/N=C1\SCCN1CC1(OC(=O)c2ccccc2)C=CC=C(Cl)C1Cl
InChIInChI=1S/C18H15Cl2N3O2S/c19-14-7-4-8-18(15(14)20,11-23-9-10-26-17(23)22-12-21)25-16(24)13-5-2-1-3-6-13/h1-8,15H,9-11H2/b22-17-
InChIKeyCNIVRJDCBGTLHU-XLNRJJMWSA-N
XLogP3.77
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-benzyl-1,3-thiazolidin-2-ylidene)cyanamide
CID 14306192
methyl 2,4-dichloro-3-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]benzoate
CID 15545017
[3-[(3-hydroxyphenyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide
CID 14306196
[3-(5-phenylfuran-2-carbonyl)-1,3-thiazolidin-2-ylidene]cyanamide
CID 162677218
[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 90028683
[(2S)-1-chloro-3-cyanopropan-2-yl] benzoate
CID 141382570
1-benzoyloxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 160734961
1-benzoyloxycyclopropane-1-carboxylic acid
CID 170565634
1-adamantyl benzoate
CID 2753105
(2-chloro-3-cyanocyclopropyl) benzoate
CID 67366525
(4-benzoyloxydithiolan-4-yl) benzoate
CID 10291296
bromomethyl benzoate;thiirane
CID 175312292

Frequently Asked Questions

What is the IUPAC name of [5,6-dichloro-1-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]cyclohexa-2,4-dien-1-yl] benzoate?
The IUPAC name of [5,6-dichloro-1-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]cyclohexa-2,4-dien-1-yl] benzoate (CID 139836723) is [5,6-dichloro-1-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]cyclohexa-2,4-dien-1-yl] benzoate.
What is the SMILES notation for [5,6-dichloro-1-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]cyclohexa-2,4-dien-1-yl] benzoate?
The canonical SMILES for [5,6-dichloro-1-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]cyclohexa-2,4-dien-1-yl] benzoate is N#C/N=C1\SCCN1CC1(OC(=O)c2ccccc2)C=CC=C(Cl)C1Cl.
What is the InChIKey of [5,6-dichloro-1-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]cyclohexa-2,4-dien-1-yl] benzoate?
The InChIKey is CNIVRJDCBGTLHU-XLNRJJMWSA-N. The full InChI is InChI=1S/C18H15Cl2N3O2S/c19-14-7-4-8-18(15(14)20,11-23-9-10-26-17(23)22-12-21)25-16(24)13-5-2-1-3-6-13/h1-8,15H,9-11H2/b22-17-.
What are the key properties of [5,6-dichloro-1-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]cyclohexa-2,4-dien-1-yl] benzoate?
[5,6-dichloro-1-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]cyclohexa-2,4-dien-1-yl] benzoate has a molecular weight of 408.31 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6-dichloro-1-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]cyclohexa-2,4-dien-1-yl] benzoate is sourced from PubChem (CID 139836723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).