N-ethyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine

C19H16N4O4S — CID 23934163

IUPACN-ethyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2ccccc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C19H16N4O4S/c1-2-20-19-22(16(11-28-19)13-6-4-3-5-7-13)21-10-14-8-17-18(27-12-26-17)9-15(14)23(24)25/h3-11H,2,12H2,1H3/b20-19-,21-10?
InChIKeyZECDUISNVXWUHU-KQVUUHHTSA-N
MW396.43 g/mol
LogP3.66
Rot. Bonds5

About N-ethyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine

N-ethyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine (PubChem CID 23934163) has the molecular formula C19H16N4O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is N-ethyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-ethyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine
PubChem CID23934163
Molecular FormulaC19H16N4O4S
Molecular Weight396.43 g/mol
Exact Mass396.09
IUPAC NameN-ethyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2ccccc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C19H16N4O4S/c1-2-20-19-22(16(11-28-19)13-6-4-3-5-7-13)21-10-14-8-17-18(27-12-26-17)9-15(14)23(24)25/h3-11H,2,12H2,1H3/b20-19-,21-10?
InChIKeyZECDUISNVXWUHU-KQVUUHHTSA-N
XLogP3.66
TPSA91.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 53.66
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 N-ethyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine?
The IUPAC name of N-ethyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine (CID 23934163) is N-ethyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine.
What is the SMILES notation for N-ethyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine?
The canonical SMILES for N-ethyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine is CC/N=c1\scc(-c2ccccc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of N-ethyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine?
The InChIKey is ZECDUISNVXWUHU-KQVUUHHTSA-N. The full InChI is InChI=1S/C19H16N4O4S/c1-2-20-19-22(16(11-28-19)13-6-4-3-5-7-13)21-10-14-8-17-18(27-12-26-17)9-15(14)23(24)25/h3-11H,2,12H2,1H3/b20-19-,21-10?.
What are the key properties of N-ethyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine?
N-ethyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine has a molecular weight of 396.43 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine is sourced from PubChem (CID 23934163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).