(2E,5E)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one

C19H14N4O4S2 — CID 18844718

IUPAC(2E,5E)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCc1csc(/N=C2/S/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)C(=O)N2C)n1
InChIInChI=1S/C19H14N4O4S2/c1-11-10-28-18(20-11)21-19-22(2)17(24)16(29-19)9-14-6-7-15(27-14)12-4-3-5-13(8-12)23(25)26/h3-10H,1-2H3/b16-9+,21-19+
InChIKeyLDBXQRKSYLYAQQ-IQLOBFSESA-N
MW426.48 g/mol
LogP4.85
Rot. Bonds4

About (2E,5E)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one

(2E,5E)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 18844718) has the molecular formula C19H14N4O4S2 and a molecular weight of 426.48 g/mol. Its IUPAC name is (2E,5E)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5E)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
PubChem CID18844718
Molecular FormulaC19H14N4O4S2
Molecular Weight426.48 g/mol
Exact Mass426.05
IUPAC Name(2E,5E)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCc1csc(/N=C2/S/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)C(=O)N2C)n1
InChIInChI=1S/C19H14N4O4S2/c1-11-10-28-18(20-11)21-19-22(2)17(24)16(29-19)9-14-6-7-15(27-14)12-4-3-5-13(8-12)23(25)26/h3-10H,1-2H3/b16-9+,21-19+
InChIKeyLDBXQRKSYLYAQQ-IQLOBFSESA-N
XLogP4.85
TPSA101.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(2E,5E)-3-methyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 18844721
(2E,5E)-3-cyclohexyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 18845645
(2E,5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 18844823
(2E,5E)-2-[(6-methyl-2-pyridinyl)imino]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 18842884
2-(1,3-benzothiazol-2-ylimino)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 4710060
(2E,5Z)-3-methyl-5-[(2-methylphenyl)methylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 18844682
2-(3,5-dimethylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135502522
2-(2-ethylphenyl)imino-3-methyl-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 4035311
(5Z)-2-(3,4-dimethylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 136782314
(4Z)-2-methylsulfanyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one
CID 2234918
2-amino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 3097374
(5Z)-3-methyl-2-(4-methylphenyl)imino-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 88888408

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5E)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 18844718) is (2E,5E)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5E)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5E)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is Cc1csc(/N=C2/S/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)C(=O)N2C)n1.
What is the InChIKey of (2E,5E)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is LDBXQRKSYLYAQQ-IQLOBFSESA-N. The full InChI is InChI=1S/C19H14N4O4S2/c1-11-10-28-18(20-11)21-19-22(2)17(24)16(29-19)9-14-6-7-15(27-14)12-4-3-5-13(8-12)23(25)26/h3-10H,1-2H3/b16-9+,21-19+.
What are the key properties of (2E,5E)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
(2E,5E)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 426.48 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18844718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).