[3-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzoate

C17H11ClN2O3S — CID 171128489

IUPAC[3-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzoate
SMILES[H]/N=C1\NC(=O)C(=Cc2cccc(OC(=O)c3ccc(Cl)cc3)c2)S1
InChIInChI=1S/C17H11ClN2O3S/c18-12-6-4-11(5-7-12)16(22)23-13-3-1-2-10(8-13)9-14-15(21)20-17(19)24-14/h1-9H,(H2,19,20,21)
InChIKeyIZXJWDIYIURXNY-UHFFFAOYSA-N
MW358.81 g/mol
LogP3.70
Rot. Bonds3

About [3-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzoate

[3-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzoate (PubChem CID 171128489) has the molecular formula C17H11ClN2O3S and a molecular weight of 358.81 g/mol. Its IUPAC name is [3-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[3-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzoate
PubChem CID171128489
Molecular FormulaC17H11ClN2O3S
Molecular Weight358.81 g/mol
Exact Mass358.02
IUPAC Name[3-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzoate
SMILES[H]/N=C1\NC(=O)C(=Cc2cccc(OC(=O)c3ccc(Cl)cc3)c2)S1
InChIInChI=1S/C17H11ClN2O3S/c18-12-6-4-11(5-7-12)16(22)23-13-3-1-2-10(8-13)9-14-15(21)20-17(19)24-14/h1-9H,(H2,19,20,21)
InChIKeyIZXJWDIYIURXNY-UHFFFAOYSA-N
XLogP3.70
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.81
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-imino-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 171128369
4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 137244728
2-imino-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 171128786
[4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-iodobenzoate
CID 171129862
(5E)-2-imino-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 154792233
2-[3-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 138388037
[2-bromo-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-fluorobenzoate
CID 171129120
5-[[3-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128924
[2-bromo-6-ethoxy-4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methoxybenzoate
CID 154792556
[2-bromo-6-ethoxy-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
CID 171128821
[3-[(Z)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 6045452
[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate
CID 154792528

Frequently Asked Questions

What is the IUPAC name of [3-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [3-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzoate (CID 171128489) is [3-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [3-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [3-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzoate is [H]/N=C1\NC(=O)C(=Cc2cccc(OC(=O)c3ccc(Cl)cc3)c2)S1.
What is the InChIKey of [3-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzoate?
The InChIKey is IZXJWDIYIURXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O3S/c18-12-6-4-11(5-7-12)16(22)23-13-3-1-2-10(8-13)9-14-15(21)20-17(19)24-14/h1-9H,(H2,19,20,21).
What are the key properties of [3-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzoate?
[3-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzoate has a molecular weight of 358.81 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 171128489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).