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

C18H14N2O3S — CID 135492730

IUPAC[4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=C2S/C(=N\c3ccccc3)NC2=O)cc1
InChIInChI=1S/C18H14N2O3S/c1-12(21)23-15-9-7-13(8-10-15)11-16-17(22)20-18(24-16)19-14-5-3-2-4-6-14/h2-11H,1H3,(H,19,20,22)
InChIKeyIRPJZSMQZKELRN-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.50
Rot. Bonds3

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

[4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate (PubChem CID 135492730) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is [4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate
PubChem CID135492730
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC Name[4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=C2S/C(=N\c3ccccc3)NC2=O)cc1
InChIInChI=1S/C18H14N2O3S/c1-12(21)23-15-9-7-13(8-10-15)11-16-17(22)20-18(24-16)19-14-5-3-2-4-6-14/h2-11H,1H3,(H,19,20,22)
InChIKeyIRPJZSMQZKELRN-UHFFFAOYSA-N
XLogP3.50
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
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

[4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-chlorobenzoate
CID 135533204
5-[(4-ethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135420449
2-[4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 135841235
5-[(4-hydroxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135452040
4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 135827851
(5Z)-5-[(4-bromophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135527492
5-benzylidene-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135486653
5-[(4-octoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135400669
[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
CID 137021308
methyl 4-[[(5Z)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166136
[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate
CID 1353629
2-(4-hydroxyphenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135447185

Frequently Asked Questions

What is the IUPAC name of [4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate?
The IUPAC name of [4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate (CID 135492730) is [4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate.
What is the SMILES notation for [4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate?
The canonical SMILES for [4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate is CC(=O)Oc1ccc(C=C2S/C(=N\c3ccccc3)NC2=O)cc1.
What is the InChIKey of [4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate?
The InChIKey is IRPJZSMQZKELRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3S/c1-12(21)23-15-9-7-13(8-10-15)11-16-17(22)20-18(24-16)19-14-5-3-2-4-6-14/h2-11H,1H3,(H,19,20,22).
What are the key properties of [4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate?
[4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate has a molecular weight of 338.39 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate is sourced from PubChem (CID 135492730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).