(E)-N-[(E)-1-(1,3-benzodioxol-5-yl)propan-2-ylideneamino]-3-methyl-1,3-benzothiazol-2-imine

C18H17N3O2S — CID 6859588

IUPAC(E)-N-[(E)-1-(1,3-benzodioxol-5-yl)propan-2-ylideneamino]-3-methyl-1,3-benzothiazol-2-imine
SMILESC/C(Cc1ccc2c(c1)OCO2)=N\N=c1\sc2ccccc2n1C
InChIInChI=1S/C18H17N3O2S/c1-12(9-13-7-8-15-16(10-13)23-11-22-15)19-20-18-21(2)14-5-3-4-6-17(14)24-18/h3-8,10H,9,11H2,1-2H3/b19-12+,20-18+
InChIKeyWUIUEJAHVQHSOR-WMNPJARVSA-N
MW339.42 g/mol
LogP3.49
Rot. Bonds3

About (E)-N-[(E)-1-(1,3-benzodioxol-5-yl)propan-2-ylideneamino]-3-methyl-1,3-benzothiazol-2-imine

(E)-N-[(E)-1-(1,3-benzodioxol-5-yl)propan-2-ylideneamino]-3-methyl-1,3-benzothiazol-2-imine (PubChem CID 6859588) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is (E)-N-[(E)-1-(1,3-benzodioxol-5-yl)propan-2-ylideneamino]-3-methyl-1,3-benzothiazol-2-imine.

Molecular Properties

Compound Name(E)-N-[(E)-1-(1,3-benzodioxol-5-yl)propan-2-ylideneamino]-3-methyl-1,3-benzothiazol-2-imine
PubChem CID6859588
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name(E)-N-[(E)-1-(1,3-benzodioxol-5-yl)propan-2-ylideneamino]-3-methyl-1,3-benzothiazol-2-imine
SMILESC/C(Cc1ccc2c(c1)OCO2)=N\N=c1\sc2ccccc2n1C
InChIInChI=1S/C18H17N3O2S/c1-12(9-13-7-8-15-16(10-13)23-11-22-15)19-20-18-21(2)14-5-3-4-6-17(14)24-18/h3-8,10H,9,11H2,1-2H3/b19-12+,20-18+
InChIKeyWUIUEJAHVQHSOR-WMNPJARVSA-N
XLogP3.49
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 (E)-N-[(E)-1-(1,3-benzodioxol-5-yl)propan-2-ylideneamino]-3-methyl-1,3-benzothiazol-2-imine?
The IUPAC name of (E)-N-[(E)-1-(1,3-benzodioxol-5-yl)propan-2-ylideneamino]-3-methyl-1,3-benzothiazol-2-imine (CID 6859588) is (E)-N-[(E)-1-(1,3-benzodioxol-5-yl)propan-2-ylideneamino]-3-methyl-1,3-benzothiazol-2-imine.
What is the SMILES notation for (E)-N-[(E)-1-(1,3-benzodioxol-5-yl)propan-2-ylideneamino]-3-methyl-1,3-benzothiazol-2-imine?
The canonical SMILES for (E)-N-[(E)-1-(1,3-benzodioxol-5-yl)propan-2-ylideneamino]-3-methyl-1,3-benzothiazol-2-imine is C/C(Cc1ccc2c(c1)OCO2)=N\N=c1\sc2ccccc2n1C.
What is the InChIKey of (E)-N-[(E)-1-(1,3-benzodioxol-5-yl)propan-2-ylideneamino]-3-methyl-1,3-benzothiazol-2-imine?
The InChIKey is WUIUEJAHVQHSOR-WMNPJARVSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-12(9-13-7-8-15-16(10-13)23-11-22-15)19-20-18-21(2)14-5-3-4-6-17(14)24-18/h3-8,10H,9,11H2,1-2H3/b19-12+,20-18+.
What are the key properties of (E)-N-[(E)-1-(1,3-benzodioxol-5-yl)propan-2-ylideneamino]-3-methyl-1,3-benzothiazol-2-imine?
(E)-N-[(E)-1-(1,3-benzodioxol-5-yl)propan-2-ylideneamino]-3-methyl-1,3-benzothiazol-2-imine has a molecular weight of 339.42 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-1-(1,3-benzodioxol-5-yl)propan-2-ylideneamino]-3-methyl-1,3-benzothiazol-2-imine is sourced from PubChem (CID 6859588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).