3-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine

C21H14ClN3O2S2 — CID 23987069

IUPAC3-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
SMILESClc1ccccc1/N=c1\scc(-c2cccs2)n1N=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H14ClN3O2S2/c22-15-4-1-2-5-16(15)24-21-25(17(12-29-21)20-6-3-9-28-20)23-11-14-7-8-18-19(10-14)27-13-26-18/h1-12H,13H2/b23-11?,24-21-
InChIKeyITSDCXFUIGWZCT-KNAIGVLWSA-N
MW439.95 g/mol
LogP5.77
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine

3-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine (PubChem CID 23987069) has the molecular formula C21H14ClN3O2S2 and a molecular weight of 439.95 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
PubChem CID23987069
Molecular FormulaC21H14ClN3O2S2
Molecular Weight439.95 g/mol
Exact Mass439.02
IUPAC Name3-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
SMILESClc1ccccc1/N=c1\scc(-c2cccs2)n1N=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H14ClN3O2S2/c22-15-4-1-2-5-16(15)24-21-25(17(12-29-21)20-6-3-9-28-20)23-11-14-7-8-18-19(10-14)27-13-26-18/h1-12H,13H2/b23-11?,24-21-
InChIKeyITSDCXFUIGWZCT-KNAIGVLWSA-N
XLogP5.77
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.95
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine (CID 23987069) is 3-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine is Clc1ccccc1/N=c1\scc(-c2cccs2)n1N=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine?
The InChIKey is ITSDCXFUIGWZCT-KNAIGVLWSA-N. The full InChI is InChI=1S/C21H14ClN3O2S2/c22-15-4-1-2-5-16(15)24-21-25(17(12-29-21)20-6-3-9-28-20)23-11-14-7-8-18-19(10-14)27-13-26-18/h1-12H,13H2/b23-11?,24-21-.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine?
3-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine has a molecular weight of 439.95 g/mol, XLogP of 5.77, 4 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-ylmethylideneamino)-N-(2-chlorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 23987069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).