3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(4-methoxyphenyl)-N-prop-2-enyl-1,3-thiazol-2-imine

C21H19N3O3S — CID 23824107

IUPAC3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(4-methoxyphenyl)-N-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2ccc(OC)cc2)n1N=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H19N3O3S/c1-3-10-22-21-24(18(13-28-21)16-5-7-17(25-2)8-6-16)23-12-15-4-9-19-20(11-15)27-14-26-19/h3-9,11-13H,1,10,14H2,2H3/b22-21-,23-12?
InChIKeyKKEJNSQPZKDWFF-XTWJKVAUSA-N
MW393.47 g/mol
LogP3.92
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(4-methoxyphenyl)-N-prop-2-enyl-1,3-thiazol-2-imine

3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(4-methoxyphenyl)-N-prop-2-enyl-1,3-thiazol-2-imine (PubChem CID 23824107) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(4-methoxyphenyl)-N-prop-2-enyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(4-methoxyphenyl)-N-prop-2-enyl-1,3-thiazol-2-imine
PubChem CID23824107
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(4-methoxyphenyl)-N-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2ccc(OC)cc2)n1N=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H19N3O3S/c1-3-10-22-21-24(18(13-28-21)16-5-7-17(25-2)8-6-16)23-12-15-4-9-19-20(11-15)27-14-26-19/h3-9,11-13H,1,10,14H2,2H3/b22-21-,23-12?
InChIKeyKKEJNSQPZKDWFF-XTWJKVAUSA-N
XLogP3.92
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(4-methoxyphenyl)-N-prop-2-enyl-1,3-thiazol-2-imine?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(4-methoxyphenyl)-N-prop-2-enyl-1,3-thiazol-2-imine (CID 23824107) is 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(4-methoxyphenyl)-N-prop-2-enyl-1,3-thiazol-2-imine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(4-methoxyphenyl)-N-prop-2-enyl-1,3-thiazol-2-imine?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(4-methoxyphenyl)-N-prop-2-enyl-1,3-thiazol-2-imine is C=CC/N=c1\scc(-c2ccc(OC)cc2)n1N=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(4-methoxyphenyl)-N-prop-2-enyl-1,3-thiazol-2-imine?
The InChIKey is KKEJNSQPZKDWFF-XTWJKVAUSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-3-10-22-21-24(18(13-28-21)16-5-7-17(25-2)8-6-16)23-12-15-4-9-19-20(11-15)27-14-26-19/h3-9,11-13H,1,10,14H2,2H3/b22-21-,23-12?.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(4-methoxyphenyl)-N-prop-2-enyl-1,3-thiazol-2-imine?
3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(4-methoxyphenyl)-N-prop-2-enyl-1,3-thiazol-2-imine has a molecular weight of 393.47 g/mol, XLogP of 3.92, 6 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)-4-(4-methoxyphenyl)-N-prop-2-enyl-1,3-thiazol-2-imine is sourced from PubChem (CID 23824107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).