5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-(dimethylamino)-2-phenylimino-1,3-thiazolidin-4-one

C20H20N4O5S — CID 1254396

IUPAC5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-(dimethylamino)-2-phenylimino-1,3-thiazolidin-4-one
SMILESCOc1cc(C=C2S/C(=N\c3ccccc3)N(N(C)C)C2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H20N4O5S/c1-22(2)23-19(25)18(30-20(23)21-14-8-6-5-7-9-14)11-13-10-16(28-3)17(29-4)12-15(13)24(26)27/h5-12H,1-4H3/b18-11?,21-20-
InChIKeyJKBQPBYFUBSYEV-DSLYJMJWSA-N
MW428.47 g/mol
LogP3.69
Rot. Bonds6

About 5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-(dimethylamino)-2-phenylimino-1,3-thiazolidin-4-one

5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-(dimethylamino)-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 1254396) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is 5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-(dimethylamino)-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-(dimethylamino)-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID1254396
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-(dimethylamino)-2-phenylimino-1,3-thiazolidin-4-one
SMILESCOc1cc(C=C2S/C(=N\c3ccccc3)N(N(C)C)C2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H20N4O5S/c1-22(2)23-19(25)18(30-20(23)21-14-8-6-5-7-9-14)11-13-10-16(28-3)17(29-4)12-15(13)24(26)27/h5-12H,1-4H3/b18-11?,21-20-
InChIKeyJKBQPBYFUBSYEV-DSLYJMJWSA-N
XLogP3.69
TPSA97.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.69
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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Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-(dimethylamino)-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-(dimethylamino)-2-phenylimino-1,3-thiazolidin-4-one (CID 1254396) is 5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-(dimethylamino)-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-(dimethylamino)-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-(dimethylamino)-2-phenylimino-1,3-thiazolidin-4-one is COc1cc(C=C2S/C(=N\c3ccccc3)N(N(C)C)C2=O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-(dimethylamino)-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is JKBQPBYFUBSYEV-DSLYJMJWSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-22(2)23-19(25)18(30-20(23)21-14-8-6-5-7-9-14)11-13-10-16(28-3)17(29-4)12-15(13)24(26)27/h5-12H,1-4H3/b18-11?,21-20-.
What are the key properties of 5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-(dimethylamino)-2-phenylimino-1,3-thiazolidin-4-one?
5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-(dimethylamino)-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 428.47 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-(dimethylamino)-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 1254396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).