methyl 2-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C18H13N3O5S — CID 135834827

IUPACmethyl 2-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCOC(=O)c1ccccc1/N=C1\NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S1
InChIInChI=1S/C18H13N3O5S/c1-26-17(23)13-4-2-3-5-14(13)19-18-20-16(22)15(27-18)10-11-6-8-12(9-7-11)21(24)25/h2-10H,1H3,(H,19,20,22)/b15-10-
InChIKeyMEQMUBCXAWZKNR-GDNBJRDFSA-N
MW383.39 g/mol
LogP3.27
Rot. Bonds4

About methyl 2-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

methyl 2-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 135834827) has the molecular formula C18H13N3O5S and a molecular weight of 383.39 g/mol. Its IUPAC name is methyl 2-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID135834827
Molecular FormulaC18H13N3O5S
Molecular Weight383.39 g/mol
Exact Mass383.06
IUPAC Namemethyl 2-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCOC(=O)c1ccccc1/N=C1\NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S1
InChIInChI=1S/C18H13N3O5S/c1-26-17(23)13-4-2-3-5-14(13)19-18-20-16(22)15(27-18)10-11-6-8-12(9-7-11)21(24)25/h2-10H,1H3,(H,19,20,22)/b15-10-
InChIKeyMEQMUBCXAWZKNR-GDNBJRDFSA-N
XLogP3.27
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

methyl 2-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834801
methyl 2-hydroxy-5-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137175213
methyl 2-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834762
methyl 4-[(Z)-[2-(2-carbamoylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135834508
methyl 2-[[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834784
methyl 2-[[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834802
2-(2,3-dichlorophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135429995
methyl 2-hydroxy-5-[[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137175152
(5Z)-5-[(4-fluorophenyl)methylidene]-2-(2-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137165816
(5Z)-2-(3-hydroxyphenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135935111
methyl 2-[[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834766
2-[[5-[(4-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135523492

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of methyl 2-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 135834827) is methyl 2-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for methyl 2-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for methyl 2-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is COC(=O)c1ccccc1/N=C1\NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S1.
What is the InChIKey of methyl 2-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is MEQMUBCXAWZKNR-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H13N3O5S/c1-26-17(23)13-4-2-3-5-14(13)19-18-20-16(22)15(27-18)10-11-6-8-12(9-7-11)21(24)25/h2-10H,1H3,(H,19,20,22)/b15-10-.
What are the key properties of methyl 2-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
methyl 2-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 383.39 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 135834827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).