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

C25H21N3O4S2 — CID 126357800

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

(5Z)-3-[4-(dimethylamino)phenyl]-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126357800) has the molecular formula C25H21N3O4S2 and a molecular weight of 491.59 g/mol. Its IUPAC name is (5Z)-3-[4-(dimethylamino)phenyl]-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-[4-(dimethylamino)phenyl]-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126357800
• Molecular Formula: C25H21N3O4S2
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.10
• IUPAC Name: (5Z)-3-[4-(dimethylamino)phenyl]-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CN(C)c1ccc(N2C(=O)/C(=C/c3ccccc3OCc3ccc([N+](=O)[O-])cc3)SC2=S)cc1
• InChI: InChI=1S/C25H21N3O4S2/c1-26(2)19-11-13-20(14-12-19)27-24(29)23(34-25(27)33)15-18-5-3-4-6-22(18)32-16-17-7-9-21(10-8-17)28(30)31/h3-15H,16H2,1-2H3/b23-15-
• InChIKey: WGNRMXPMDJEGSJ-HAHDFKILSA-N
• XLogP: 5.65
• TPSA: 75.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', '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'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[4-(dimethylamino)phenyl]-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-[4-(dimethylamino)phenyl]-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126357800) is (5Z)-3-[4-(dimethylamino)phenyl]-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-[4-(dimethylamino)phenyl]-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-[4-(dimethylamino)phenyl]-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CN(C)c1ccc(N2C(=O)/C(=C/c3ccccc3OCc3ccc([N+](=O)[O-])cc3)SC2=S)cc1.

What is the InChIKey of (5Z)-3-[4-(dimethylamino)phenyl]-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is WGNRMXPMDJEGSJ-HAHDFKILSA-N. The full InChI is InChI=1S/C25H21N3O4S2/c1-26(2)19-11-13-20(14-12-19)27-24(29)23(34-25(27)33)15-18-5-3-4-6-22(18)32-16-17-7-9-21(10-8-17)28(30)31/h3-15H,16H2,1-2H3/b23-15-.

What are the key properties of (5Z)-3-[4-(dimethylamino)phenyl]-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-[4-(dimethylamino)phenyl]-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 491.59 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[4-(dimethylamino)phenyl]-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126357800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).