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

C22H15N3O6S — CID 135834784

IUPACmethyl 2-[[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCOC(=O)c1ccccc1/N=C1/NC(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)S1
InChIInChI=1S/C22H15N3O6S/c1-30-21(27)14-6-2-4-8-16(14)23-22-24-20(26)19(32-22)12-13-10-11-18(31-13)15-7-3-5-9-17(15)25(28)29/h2-12H,1H3,(H,23,24,26)/b19-12+
InChIKeyASNXADBVMFCMQW-XDHOZWIPSA-N
MW449.44 g/mol
LogP4.53
Rot. Bonds5

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

methyl 2-[[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 135834784) has the molecular formula C22H15N3O6S and a molecular weight of 449.44 g/mol. Its IUPAC name is methyl 2-[[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID135834784
Molecular FormulaC22H15N3O6S
Molecular Weight449.44 g/mol
Exact Mass449.07
IUPAC Namemethyl 2-[[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCOC(=O)c1ccccc1/N=C1/NC(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)S1
InChIInChI=1S/C22H15N3O6S/c1-30-21(27)14-6-2-4-8-16(14)23-22-24-20(26)19(32-22)12-13-10-11-18(31-13)15-7-3-5-9-17(15)25(28)29/h2-12H,1H3,(H,23,24,26)/b19-12+
InChIKeyASNXADBVMFCMQW-XDHOZWIPSA-N
XLogP4.53
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'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

(5Z)-2-(2-methoxyphenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 136782305
methyl 2-[[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834781
methyl 2-[5-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 137079862
(5E)-2-naphthalen-1-ylimino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135844526
(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135699268
(E)-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]urea
CID 137003806
N-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]formamide
CID 140752039
2-(4-methylphenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135487186
2-(3,5-dimethylphenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135452175
methyl 2-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834827
(5E)-2-(4-chlorophenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135844513
(5Z)-2-(4-chlorophenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 136782310

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of methyl 2-[[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 135834784) is methyl 2-[[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for methyl 2-[[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for methyl 2-[[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is COC(=O)c1ccccc1/N=C1/NC(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)S1.
What is the InChIKey of methyl 2-[[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is ASNXADBVMFCMQW-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H15N3O6S/c1-30-21(27)14-6-2-4-8-16(14)23-22-24-20(26)19(32-22)12-13-10-11-18(31-13)15-7-3-5-9-17(15)25(28)29/h2-12H,1H3,(H,23,24,26)/b19-12+.
What are the key properties of methyl 2-[[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
methyl 2-[[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 449.44 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 135834784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).