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

C24H17N3O6S — CID 135459174

IUPAC[2-methoxy-4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzoate
SMILESCOc1cc(C=C2S/C(=N/c3ccccc3)NC2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H17N3O6S/c1-32-20-13-15(14-21-22(28)26-24(34-21)25-17-5-3-2-4-6-17)7-12-19(20)33-23(29)16-8-10-18(11-9-16)27(30)31/h2-14H,1H3,(H,25,26,28)
InChIKeyZMFVEAVWXUMJQJ-UHFFFAOYSA-N
MW475.48 g/mol
LogP4.71
Rot. Bonds6

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

[2-methoxy-4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzoate (PubChem CID 135459174) has the molecular formula C24H17N3O6S and a molecular weight of 475.48 g/mol. Its IUPAC name is [2-methoxy-4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzoate
PubChem CID135459174
Molecular FormulaC24H17N3O6S
Molecular Weight475.48 g/mol
Exact Mass475.08
IUPAC Name[2-methoxy-4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzoate
SMILESCOc1cc(C=C2S/C(=N/c3ccccc3)NC2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H17N3O6S/c1-32-20-13-15(14-21-22(28)26-24(34-21)25-17-5-3-2-4-6-17)7-12-19(20)33-23(29)16-8-10-18(11-9-16)27(30)31/h2-14H,1H3,(H,25,26,28)
InChIKeyZMFVEAVWXUMJQJ-UHFFFAOYSA-N
XLogP4.71
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzoate
CID 135432507
[2-methoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 136747919
(5E)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135627982
[2-methoxy-5-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate
CID 137069830
[5-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzoate
CID 137069573
[2-chloro-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate
CID 137119019
methyl 4-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166144
[3-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,5-dinitrobenzoate
CID 135456909
(5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137121792
[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] acetate
CID 137021162
[2-ethoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate
CID 137020530
(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135841224

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [2-methoxy-4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzoate (CID 135459174) is [2-methoxy-4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [2-methoxy-4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [2-methoxy-4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzoate is COc1cc(C=C2S/C(=N/c3ccccc3)NC2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-methoxy-4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzoate?
The InChIKey is ZMFVEAVWXUMJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O6S/c1-32-20-13-15(14-21-22(28)26-24(34-21)25-17-5-3-2-4-6-17)7-12-19(20)33-23(29)16-8-10-18(11-9-16)27(30)31/h2-14H,1H3,(H,25,26,28).
What are the key properties of [2-methoxy-4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzoate?
[2-methoxy-4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzoate has a molecular weight of 475.48 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 135459174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).