2-imino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

C18H15N3O5S — CID 171130002

IUPAC2-imino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)C(=Cc2ccc(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)S1
InChIInChI=1S/C18H15N3O5S/c1-25-15-8-11(9-16-17(22)20-18(19)27-16)5-6-14(15)26-10-12-3-2-4-13(7-12)21(23)24/h2-9H,10H2,1H3,(H2,19,20,22)
InChIKeyPBNVPJCWXWDZNT-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.32
Rot. Bonds6

About 2-imino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

2-imino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 171130002) has the molecular formula C18H15N3O5S and a molecular weight of 385.40 g/mol. Its IUPAC name is 2-imino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-imino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID171130002
Molecular FormulaC18H15N3O5S
Molecular Weight385.40 g/mol
Exact Mass385.07
IUPAC Name2-imino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)C(=Cc2ccc(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)S1
InChIInChI=1S/C18H15N3O5S/c1-25-15-8-11(9-16-17(22)20-18(19)27-16)5-6-14(15)26-10-12-3-2-4-13(7-12)21(23)24/h2-9H,10H2,1H3,(H2,19,20,22)
InChIKeyPBNVPJCWXWDZNT-UHFFFAOYSA-N
XLogP3.32
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.32
H-Bond Donors ≤ 52
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'}

Analyze 2-imino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-2-imino-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 154777666
(5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 50871837
2-imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 171128443
(5E)-2-(4-fluorophenyl)imino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137034563
2-[(5E)-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126138506
5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171127606
5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128980
(5E)-5-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171363212
(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792303
(5E)-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667273
N-(4-hydroxyphenyl)-2-[4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 138388018
2-[4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 138388019

Frequently Asked Questions

What is the IUPAC name of 2-imino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-imino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (CID 171130002) is 2-imino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-imino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-imino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is [H]/N=C1\NC(=O)C(=Cc2ccc(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)S1.
What is the InChIKey of 2-imino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is PBNVPJCWXWDZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5S/c1-25-15-8-11(9-16-17(22)20-18(19)27-16)5-6-14(15)26-10-12-3-2-4-13(7-12)21(23)24/h2-9H,10H2,1H3,(H2,19,20,22).
What are the key properties of 2-imino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?
2-imino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 385.40 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 171130002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).