(2E,5Z)-3-cyclohexyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one

C21H21N5O3S2 — CID 18846199

About (2E,5Z)-3-cyclohexyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one

(2E,5Z)-3-cyclohexyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one (PubChem CID 18846199) has the molecular formula C21H21N5O3S2 and a molecular weight of 455.57 g/mol. Its IUPAC name is (2E,5Z)-3-cyclohexyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-3-cyclohexyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one
• PubChem CID: 18846199
• Molecular Formula: C21H21N5O3S2
• Molecular Weight: 455.57 g/mol
• Exact Mass: 455.11
• IUPAC Name: (2E,5Z)-3-cyclohexyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1nnc(/N=C2/S/C(=C\C=C\c3ccccc3[N+](=O)[O-])C(=O)N2C2CCCCC2)s1
• InChI: InChI=1S/C21H21N5O3S2/c1-14-23-24-20(30-14)22-21-25(16-10-3-2-4-11-16)19(27)18(31-21)13-7-9-15-8-5-6-12-17(15)26(28)29/h5-9,12-13,16H,2-4,10-11H2,1H3/b9-7+,18-13-,22-21+
• InChIKey: RZIIYXLEORAKMH-ROMPQOGUSA-N
• XLogP: 5.25
• TPSA: 101.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.57
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-3-cyclohexyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5Z)-3-cyclohexyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one (CID 18846199) is (2E,5Z)-3-cyclohexyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E,5Z)-3-cyclohexyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (2E,5Z)-3-cyclohexyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one is Cc1nnc(/N=C2/S/C(=C\C=C\c3ccccc3[N+](=O)[O-])C(=O)N2C2CCCCC2)s1.

What is the InChIKey of (2E,5Z)-3-cyclohexyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one?

The InChIKey is RZIIYXLEORAKMH-ROMPQOGUSA-N. The full InChI is InChI=1S/C21H21N5O3S2/c1-14-23-24-20(30-14)22-21-25(16-10-3-2-4-11-16)19(27)18(31-21)13-7-9-15-8-5-6-12-17(15)26(28)29/h5-9,12-13,16H,2-4,10-11H2,1H3/b9-7+,18-13-,22-21+.

What are the key properties of (2E,5Z)-3-cyclohexyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one?

(2E,5Z)-3-cyclohexyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one has a molecular weight of 455.57 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-3-cyclohexyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18846199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).