3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dimethylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine

C25H21N3O4S — CID 23995691

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dimethylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine
SMILESCc1cc(C)cc(/N=c2\scc(-c3cccc([N+](=O)[O-])c3)n2Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C25H21N3O4S/c1-16-8-17(2)10-20(9-16)26-25-27(13-18-6-7-23-24(11-18)32-15-31-23)22(14-33-25)19-4-3-5-21(12-19)28(29)30/h3-12,14H,13,15H2,1-2H3/b26-25-
InChIKeyXHBKEUUCDOAETA-QPLCGJKRSA-N
MW459.53 g/mol
LogP5.75
Rot. Bonds5

About 3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dimethylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine

3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dimethylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 23995691) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dimethylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dimethylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine
PubChem CID23995691
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dimethylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine
SMILESCc1cc(C)cc(/N=c2\scc(-c3cccc([N+](=O)[O-])c3)n2Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C25H21N3O4S/c1-16-8-17(2)10-20(9-16)26-25-27(13-18-6-7-23-24(11-18)32-15-31-23)22(14-33-25)19-4-3-5-21(12-19)28(29)30/h3-12,14H,13,15H2,1-2H3/b26-25-
InChIKeyXHBKEUUCDOAETA-QPLCGJKRSA-N
XLogP5.75
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.53
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', '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-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dimethylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dimethylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine (CID 23995691) is 3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dimethylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dimethylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dimethylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine is Cc1cc(C)cc(/N=c2\scc(-c3cccc([N+](=O)[O-])c3)n2Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dimethylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine?
The InChIKey is XHBKEUUCDOAETA-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-16-8-17(2)10-20(9-16)26-25-27(13-18-6-7-23-24(11-18)32-15-31-23)22(14-33-25)19-4-3-5-21(12-19)28(29)30/h3-12,14H,13,15H2,1-2H3/b26-25-.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dimethylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine?
3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dimethylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 459.53 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dimethylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23995691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).