3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-N-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine

C26H22N4O4S — CID 23828194

IUPAC3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-N-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
SMILESCC(=Nn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\c1ccc(C)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H22N4O4S/c1-17-3-8-21(9-4-17)27-26-29(23(16-35-26)19-5-10-22(11-6-19)30(31)32)28-18(2)20-7-12-24-25(15-20)34-14-13-33-24/h3-12,15-16H,13-14H2,1-2H3/b27-26-,28-18?
InChIKeyPAFCXRACNHMVCA-MZUIZAGRSA-N
MW486.55 g/mol
LogP5.71
Rot. Bonds5

About 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-N-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine

3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-N-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 23828194) has the molecular formula C26H22N4O4S and a molecular weight of 486.55 g/mol. Its IUPAC name is 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-N-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-N-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
PubChem CID23828194
Molecular FormulaC26H22N4O4S
Molecular Weight486.55 g/mol
Exact Mass486.14
IUPAC Name3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-N-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
SMILESCC(=Nn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\c1ccc(C)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H22N4O4S/c1-17-3-8-21(9-4-17)27-26-29(23(16-35-26)19-5-10-22(11-6-19)30(31)32)28-18(2)20-7-12-24-25(15-20)34-14-13-33-24/h3-12,15-16H,13-14H2,1-2H3/b27-26-,28-18?
InChIKeyPAFCXRACNHMVCA-MZUIZAGRSA-N
XLogP5.71
TPSA91.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.55
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-N-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-N-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine (CID 23828194) is 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-N-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-N-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-N-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine is CC(=Nn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\c1ccc(C)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-N-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
The InChIKey is PAFCXRACNHMVCA-MZUIZAGRSA-N. The full InChI is InChI=1S/C26H22N4O4S/c1-17-3-8-21(9-4-17)27-26-29(23(16-35-26)19-5-10-22(11-6-19)30(31)32)28-18(2)20-7-12-24-25(15-20)34-14-13-33-24/h3-12,15-16H,13-14H2,1-2H3/b27-26-,28-18?.
What are the key properties of 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-N-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-N-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 486.55 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-N-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23828194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).