N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide

C17H14N2OS2 — CID 3550433

IUPACN-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
SMILESC=CCn1/c(=N/C(=O)C=Cc2cccs2)sc2ccccc21
InChIInChI=1S/C17H14N2OS2/c1-2-11-19-14-7-3-4-8-15(14)22-17(19)18-16(20)10-9-13-6-5-12-21-13/h2-10,12H,1,11H2/b10-9?,18-17-
InChIKeyAXBQKZXWLWOCKK-GPAUUMAZSA-N
MW326.45 g/mol
LogP4.09
Rot. Bonds4

About N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide

N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide (PubChem CID 3550433) has the molecular formula C17H14N2OS2 and a molecular weight of 326.45 g/mol. Its IUPAC name is N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
PubChem CID3550433
Molecular FormulaC17H14N2OS2
Molecular Weight326.45 g/mol
Exact Mass326.05
IUPAC NameN-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
SMILESC=CCn1/c(=N/C(=O)C=Cc2cccs2)sc2ccccc21
InChIInChI=1S/C17H14N2OS2/c1-2-11-19-14-7-3-4-8-15(14)22-17(19)18-16(20)10-9-13-6-5-12-21-13/h2-10,12H,1,11H2/b10-9?,18-17-
InChIKeyAXBQKZXWLWOCKK-GPAUUMAZSA-N
XLogP4.09
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide (CID 3550433) is N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide is C=CCn1/c(=N/C(=O)C=Cc2cccs2)sc2ccccc21.
What is the InChIKey of N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is AXBQKZXWLWOCKK-GPAUUMAZSA-N. The full InChI is InChI=1S/C17H14N2OS2/c1-2-11-19-14-7-3-4-8-15(14)22-17(19)18-16(20)10-9-13-6-5-12-21-13/h2-10,12H,1,11H2/b10-9?,18-17-.
What are the key properties of N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 326.45 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 3550433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).