4-butan-2-yl-3-butyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine

C21H27N3O2S — CID 142007049

IUPAC4-butan-2-yl-3-butyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine
SMILESCCCCN1/C(=N/c2ccc([N+](=O)[O-])c3ccccc23)SCC1C(C)CC
InChIInChI=1S/C21H27N3O2S/c1-4-6-13-23-20(15(3)5-2)14-27-21(23)22-18-11-12-19(24(25)26)17-10-8-7-9-16(17)18/h7-12,15,20H,4-6,13-14H2,1-3H3/b22-21-
InChIKeyWSLWVGVYFVXIGA-DQRAZIAOSA-N
MW385.53 g/mol
LogP6.00
Rot. Bonds7

About 4-butan-2-yl-3-butyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine

4-butan-2-yl-3-butyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine (PubChem CID 142007049) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is 4-butan-2-yl-3-butyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine.

Molecular Properties

Compound Name4-butan-2-yl-3-butyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine
PubChem CID142007049
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name4-butan-2-yl-3-butyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine
SMILESCCCCN1/C(=N/c2ccc([N+](=O)[O-])c3ccccc23)SCC1C(C)CC
InChIInChI=1S/C21H27N3O2S/c1-4-6-13-23-20(15(3)5-2)14-27-21(23)22-18-11-12-19(24(25)26)17-10-8-7-9-16(17)18/h7-12,15,20H,4-6,13-14H2,1-3H3/b22-21-
InChIKeyWSLWVGVYFVXIGA-DQRAZIAOSA-N
XLogP6.00
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.53
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 4-butan-2-yl-3-butyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine?
The IUPAC name of 4-butan-2-yl-3-butyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine (CID 142007049) is 4-butan-2-yl-3-butyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine.
What is the SMILES notation for 4-butan-2-yl-3-butyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine?
The canonical SMILES for 4-butan-2-yl-3-butyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine is CCCCN1/C(=N/c2ccc([N+](=O)[O-])c3ccccc23)SCC1C(C)CC.
What is the InChIKey of 4-butan-2-yl-3-butyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine?
The InChIKey is WSLWVGVYFVXIGA-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-4-6-13-23-20(15(3)5-2)14-27-21(23)22-18-11-12-19(24(25)26)17-10-8-7-9-16(17)18/h7-12,15,20H,4-6,13-14H2,1-3H3/b22-21-.
What are the key properties of 4-butan-2-yl-3-butyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine?
4-butan-2-yl-3-butyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine has a molecular weight of 385.53 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-3-butyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine is sourced from PubChem (CID 142007049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).