N-[3-(1,3-benzothiazol-2-yl)phenyl]prop-2-enamide

C16H12N2OS — CID 71714534

IUPACN-[3-(1,3-benzothiazol-2-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C16H12N2OS/c1-2-15(19)17-12-7-5-6-11(10-12)16-18-13-8-3-4-9-14(13)20-16/h2-10H,1H2,(H,17,19)
InChIKeyFOCYZIXAZWHKST-UHFFFAOYSA-N
MW280.35 g/mol
LogP4.09
Rot. Bonds3

About N-[3-(1,3-benzothiazol-2-yl)phenyl]prop-2-enamide

N-[3-(1,3-benzothiazol-2-yl)phenyl]prop-2-enamide (PubChem CID 71714534) has the molecular formula C16H12N2OS and a molecular weight of 280.35 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)phenyl]prop-2-enamide
PubChem CID71714534
Molecular FormulaC16H12N2OS
Molecular Weight280.35 g/mol
Exact Mass280.07
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C16H12N2OS/c1-2-15(19)17-12-7-5-6-11(10-12)16-18-13-8-3-4-9-14(13)20-16/h2-10H,1H2,(H,17,19)
InChIKeyFOCYZIXAZWHKST-UHFFFAOYSA-N
XLogP4.09
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]prop-2-enamide (CID 71714534) is N-[3-(1,3-benzothiazol-2-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2nc3ccccc3s2)c1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]prop-2-enamide?
The InChIKey is FOCYZIXAZWHKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2OS/c1-2-15(19)17-12-7-5-6-11(10-12)16-18-13-8-3-4-9-14(13)20-16/h2-10H,1H2,(H,17,19).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]prop-2-enamide?
N-[3-(1,3-benzothiazol-2-yl)phenyl]prop-2-enamide has a molecular weight of 280.35 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 71714534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).