2-[(Z)-[2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-nitrophenolate

C18H14N3O5S- — CID 135676554

IUPAC2-[(Z)-[2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-nitrophenolate
SMILESCCOc1ccccc1/N=C1\NC(=O)/C(=C/c2cc([N+](=O)[O-])ccc2[O-])S1
InChIInChI=1S/C18H15N3O5S/c1-2-26-15-6-4-3-5-13(15)19-18-20-17(23)16(27-18)10-11-9-12(21(24)25)7-8-14(11)22/h3-10,22H,2H2,1H3,(H,19,20,23)/p-1/b16-10-
InChIKeyYQMXCZHCKSSXEK-YBEGLDIGSA-M
MW384.39 g/mol
LogP2.96
Rot. Bonds5

About 2-[(Z)-[2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-nitrophenolate

2-[(Z)-[2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-nitrophenolate (PubChem CID 135676554) has the molecular formula C18H14N3O5S- and a molecular weight of 384.39 g/mol. Its IUPAC name is 2-[(Z)-[2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[(Z)-[2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-nitrophenolate
PubChem CID135676554
Molecular FormulaC18H14N3O5S-
Molecular Weight384.39 g/mol
Exact Mass384.07
IUPAC Name2-[(Z)-[2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-nitrophenolate
SMILESCCOc1ccccc1/N=C1\NC(=O)/C(=C/c2cc([N+](=O)[O-])ccc2[O-])S1
InChIInChI=1S/C18H15N3O5S/c1-2-26-15-6-4-3-5-13(15)19-18-20-17(23)16(27-18)10-11-9-12(21(24)25)7-8-14(11)22/h3-10,22H,2H2,1H3,(H,19,20,23)/p-1/b16-10-
InChIKeyYQMXCZHCKSSXEK-YBEGLDIGSA-M
XLogP2.96
TPSA116.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.96
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

2-(2-ethoxyphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135486624
(5E)-2-(2-ethoxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135844530
(5E)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135458961
(5Z)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137089341
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135500978
(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135555411
2-(4-ethoxyphenyl)imino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135522533
(5E)-5-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137080940
(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137172613
(5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137019984
4-[[2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135523034
(5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135641348

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-nitrophenolate?
The IUPAC name of 2-[(Z)-[2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-nitrophenolate (CID 135676554) is 2-[(Z)-[2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-nitrophenolate.
What is the SMILES notation for 2-[(Z)-[2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-nitrophenolate?
The canonical SMILES for 2-[(Z)-[2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-nitrophenolate is CCOc1ccccc1/N=C1\NC(=O)/C(=C/c2cc([N+](=O)[O-])ccc2[O-])S1.
What is the InChIKey of 2-[(Z)-[2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-nitrophenolate?
The InChIKey is YQMXCZHCKSSXEK-YBEGLDIGSA-M. The full InChI is InChI=1S/C18H15N3O5S/c1-2-26-15-6-4-3-5-13(15)19-18-20-17(23)16(27-18)10-11-9-12(21(24)25)7-8-14(11)22/h3-10,22H,2H2,1H3,(H,19,20,23)/p-1/b16-10-.
What are the key properties of 2-[(Z)-[2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-nitrophenolate?
2-[(Z)-[2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-nitrophenolate has a molecular weight of 384.39 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-nitrophenolate is sourced from PubChem (CID 135676554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).