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

C23H15Cl2N3O4S — CID 23764931

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dichlorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine
SMILESO=[N+]([O-])c1ccccc1/N=c1\scc(-c2ccc(Cl)cc2Cl)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C23H15Cl2N3O4S/c24-15-6-7-16(17(25)10-15)20-12-33-23(26-18-3-1-2-4-19(18)28(29)30)27(20)11-14-5-8-21-22(9-14)32-13-31-21/h1-10,12H,11,13H2/b26-23-
InChIKeyMAXAZTSTMKLBOS-RWEWTDSWSA-N
MW500.36 g/mol
LogP6.44
Rot. Bonds5

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

3-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dichlorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 23764931) has the molecular formula C23H15Cl2N3O4S and a molecular weight of 500.36 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dichlorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dichlorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine
PubChem CID23764931
Molecular FormulaC23H15Cl2N3O4S
Molecular Weight500.36 g/mol
Exact Mass499.02
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dichlorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine
SMILESO=[N+]([O-])c1ccccc1/N=c1\scc(-c2ccc(Cl)cc2Cl)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C23H15Cl2N3O4S/c24-15-6-7-16(17(25)10-15)20-12-33-23(26-18-3-1-2-4-19(18)28(29)30)27(20)11-14-5-8-21-22(9-14)32-13-31-21/h1-10,12H,11,13H2/b26-23-
InChIKeyMAXAZTSTMKLBOS-RWEWTDSWSA-N
XLogP6.44
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.36
LogP ≤ 56.44
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)-4-(2,4-dichlorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dichlorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine (CID 23764931) is 3-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dichlorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dichlorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dichlorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine is O=[N+]([O-])c1ccccc1/N=c1\scc(-c2ccc(Cl)cc2Cl)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dichlorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine?
The InChIKey is MAXAZTSTMKLBOS-RWEWTDSWSA-N. The full InChI is InChI=1S/C23H15Cl2N3O4S/c24-15-6-7-16(17(25)10-15)20-12-33-23(26-18-3-1-2-4-19(18)28(29)30)27(20)11-14-5-8-21-22(9-14)32-13-31-21/h1-10,12H,11,13H2/b26-23-.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dichlorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine?
3-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dichlorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 500.36 g/mol, XLogP of 6.44, 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)-4-(2,4-dichlorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23764931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).