1-(1,3-benzodioxol-5-yl)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]ethenamine

C17H15N3O2S — CID 2370519

IUPAC1-(1,3-benzodioxol-5-yl)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]ethenamine
SMILESC=C(NN=c1sc2ccccc2n1C)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H15N3O2S/c1-11(12-7-8-14-15(9-12)22-10-21-14)18-19-17-20(2)13-5-3-4-6-16(13)23-17/h3-9,18H,1,10H2,2H3
InChIKeyQEMWMBBJVRFIHO-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.04
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]ethenamine

1-(1,3-benzodioxol-5-yl)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]ethenamine (PubChem CID 2370519) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]ethenamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]ethenamine
PubChem CID2370519
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]ethenamine
SMILESC=C(NN=c1sc2ccccc2n1C)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H15N3O2S/c1-11(12-7-8-14-15(9-12)22-10-21-14)18-19-17-20(2)13-5-3-4-6-16(13)23-17/h3-9,18H,1,10H2,2H3
InChIKeyQEMWMBBJVRFIHO-UHFFFAOYSA-N
XLogP3.04
TPSA47.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]ethenamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]ethenamine (CID 2370519) is 1-(1,3-benzodioxol-5-yl)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]ethenamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]ethenamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]ethenamine is C=C(NN=c1sc2ccccc2n1C)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]ethenamine?
The InChIKey is QEMWMBBJVRFIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-11(12-7-8-14-15(9-12)22-10-21-14)18-19-17-20(2)13-5-3-4-6-16(13)23-17/h3-9,18H,1,10H2,2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]ethenamine?
1-(1,3-benzodioxol-5-yl)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]ethenamine has a molecular weight of 325.39 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]ethenamine is sourced from PubChem (CID 2370519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).