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

C23H14N4O7S — CID 135456909

IUPAC[3-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,5-dinitrobenzoate
SMILESO=C1N/C(=N/c2ccccc2)SC1=Cc1cccc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H14N4O7S/c28-21-20(35-23(25-21)24-16-6-2-1-3-7-16)10-14-5-4-8-19(9-14)34-22(29)15-11-17(26(30)31)13-18(12-15)27(32)33/h1-13H,(H,24,25,28)
InChIKeyQTZPQATZSMPRLK-UHFFFAOYSA-N
MW490.45 g/mol
LogP4.61
Rot. Bonds6

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

[3-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,5-dinitrobenzoate (PubChem CID 135456909) has the molecular formula C23H14N4O7S and a molecular weight of 490.45 g/mol. Its IUPAC name is [3-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[3-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,5-dinitrobenzoate
PubChem CID135456909
Molecular FormulaC23H14N4O7S
Molecular Weight490.45 g/mol
Exact Mass490.06
IUPAC Name[3-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,5-dinitrobenzoate
SMILESO=C1N/C(=N/c2ccccc2)SC1=Cc1cccc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H14N4O7S/c28-21-20(35-23(25-21)24-16-6-2-1-3-7-16)10-14-5-4-8-19(9-14)34-22(29)15-11-17(26(30)31)13-18(12-15)27(32)33/h1-13H,(H,24,25,28)
InChIKeyQTZPQATZSMPRLK-UHFFFAOYSA-N
XLogP4.61
TPSA154.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.45
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

3-[[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948623
[2-methoxy-4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzoate
CID 135459174
[2-methoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzoate
CID 135432507
3-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 135723087
[3-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-fluorobenzoate
CID 137069601
(5E)-2-(3-hydroxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135555405
(5Z)-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135676545
2-(4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135523291
(5E)-2-(3-iodophenyl)imino-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063025
(5Z)-2-(4-chlorophenyl)imino-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137073549
2-[3-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-nitrobenzonitrile
CID 137069521
(5Z)-2-(3-hydroxyphenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135935111

Frequently Asked Questions

What is the IUPAC name of [3-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,5-dinitrobenzoate?
The IUPAC name of [3-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,5-dinitrobenzoate (CID 135456909) is [3-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,5-dinitrobenzoate.
What is the SMILES notation for [3-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,5-dinitrobenzoate?
The canonical SMILES for [3-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,5-dinitrobenzoate is O=C1N/C(=N/c2ccccc2)SC1=Cc1cccc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1.
What is the InChIKey of [3-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,5-dinitrobenzoate?
The InChIKey is QTZPQATZSMPRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N4O7S/c28-21-20(35-23(25-21)24-16-6-2-1-3-7-16)10-14-5-4-8-19(9-14)34-22(29)15-11-17(26(30)31)13-18(12-15)27(32)33/h1-13H,(H,24,25,28).
What are the key properties of [3-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,5-dinitrobenzoate?
[3-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,5-dinitrobenzoate has a molecular weight of 490.45 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 135456909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).