2-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide

C16H11FN2OS — CID 2753743

IUPAC2-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide
SMILESNC(=O)C(=Cc1ccc(F)cc1)c1nc2ccccc2s1
InChIInChI=1S/C16H11FN2OS/c17-11-7-5-10(6-8-11)9-12(15(18)20)16-19-13-3-1-2-4-14(13)21-16/h1-9H,(H2,18,20)
InChIKeyAOTFSEZGEPKHNS-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.46
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide

2-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 2753743) has the molecular formula C16H11FN2OS and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide
PubChem CID2753743
Molecular FormulaC16H11FN2OS
Molecular Weight298.34 g/mol
Exact Mass298.06
IUPAC Name2-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide
SMILESNC(=O)C(=Cc1ccc(F)cc1)c1nc2ccccc2s1
InChIInChI=1S/C16H11FN2OS/c17-11-7-5-10(6-8-11)9-12(15(18)20)16-19-13-3-1-2-4-14(13)21-16/h1-9H,(H2,18,20)
InChIKeyAOTFSEZGEPKHNS-UHFFFAOYSA-N
XLogP3.46
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.46
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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Related Compounds

2-(1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 3520954
(E)-1-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 5341830
4-[2-(1,3-benzothiazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoic acid
CID 3622106
(E)-3-(4-fluorophenyl)-2-phenylprop-2-enamide
CID 143788197
2-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 2873903
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)-1-phenylprop-2-en-1-one
CID 7948078
(Z)-3-amino-2-(1,3-benzothiazol-2-yl)but-2-enamide
CID 59268188
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenoxy]acetamide
CID 17385722
2-(1,3-benzothiazol-2-yl)-3-[4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 2904010
1-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-en-1-one
CID 51508743
4-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)but-3-enoic acid
CID 4788989
N-(diaminomethylidene)-1,3-benzothiazole-2-carboxamide;hydrochloride
CID 22097901

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide (CID 2753743) is 2-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide is NC(=O)C(=Cc1ccc(F)cc1)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is AOTFSEZGEPKHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2OS/c17-11-7-5-10(6-8-11)9-12(15(18)20)16-19-13-3-1-2-4-14(13)21-16/h1-9H,(H2,18,20).
What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide?
2-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 298.34 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 2753743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).