(E)-3-(1,3-benzothiazol-2-yl)-N-(2-tert-butylphenyl)prop-2-enamide

C20H20N2OS — CID 7920135

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-N-(2-tert-butylphenyl)prop-2-enamide
SMILESCC(C)(C)c1ccccc1NC(=O)/C=C/c1nc2ccccc2s1
InChIInChI=1S/C20H20N2OS/c1-20(2,3)14-8-4-5-9-15(14)21-18(23)12-13-19-22-16-10-6-7-11-17(16)24-19/h4-13H,1-3H3,(H,21,23)/b13-12+
InChIKeyPJBCQRUQVGEIKM-OUKQBFOZSA-N
MW336.46 g/mol
LogP5.25
Rot. Bonds3

About (E)-3-(1,3-benzothiazol-2-yl)-N-(2-tert-butylphenyl)prop-2-enamide

(E)-3-(1,3-benzothiazol-2-yl)-N-(2-tert-butylphenyl)prop-2-enamide (PubChem CID 7920135) has the molecular formula C20H20N2OS and a molecular weight of 336.46 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-N-(2-tert-butylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-N-(2-tert-butylphenyl)prop-2-enamide
PubChem CID7920135
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-N-(2-tert-butylphenyl)prop-2-enamide
SMILESCC(C)(C)c1ccccc1NC(=O)/C=C/c1nc2ccccc2s1
InChIInChI=1S/C20H20N2OS/c1-20(2,3)14-8-4-5-9-15(14)21-18(23)12-13-19-22-16-10-6-7-11-17(16)24-19/h4-13H,1-3H3,(H,21,23)/b13-12+
InChIKeyPJBCQRUQVGEIKM-OUKQBFOZSA-N
XLogP5.25
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.46
LogP ≤ 55.25
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

3-(1,3-benzothiazol-2-yl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide
CID 4806053
ethyl 2-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]benzoate
CID 7768304
3-(1,3-benzothiazol-2-yl)-N-(2-propoxyphenyl)prop-2-enamide
CID 76856997
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7733790
(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide
CID 134059388
(E)-3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 7740999
(E)-3-(1,3-benzothiazol-2-yl)-N-(1-methylpyrazol-3-yl)prop-2-enamide
CID 9247902
3-(1,3-benzothiazol-2-yl)-N-(3-methylbutyl)prop-2-enamide
CID 4805937
3-(1,3-benzothiazol-2-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide
CID 78772190
(E)-3-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)prop-2-enamide
CID 7733875
3-(1,3-benzothiazol-2-yl)-N-(2-phenylpropyl)prop-2-enamide
CID 76858744
(E)-3-(1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 7957144

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-(2-tert-butylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-(2-tert-butylphenyl)prop-2-enamide (CID 7920135) is (E)-3-(1,3-benzothiazol-2-yl)-N-(2-tert-butylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-N-(2-tert-butylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-N-(2-tert-butylphenyl)prop-2-enamide is CC(C)(C)c1ccccc1NC(=O)/C=C/c1nc2ccccc2s1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-N-(2-tert-butylphenyl)prop-2-enamide?
The InChIKey is PJBCQRUQVGEIKM-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H20N2OS/c1-20(2,3)14-8-4-5-9-15(14)21-18(23)12-13-19-22-16-10-6-7-11-17(16)24-19/h4-13H,1-3H3,(H,21,23)/b13-12+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-N-(2-tert-butylphenyl)prop-2-enamide?
(E)-3-(1,3-benzothiazol-2-yl)-N-(2-tert-butylphenyl)prop-2-enamide has a molecular weight of 336.46 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-N-(2-tert-butylphenyl)prop-2-enamide is sourced from PubChem (CID 7920135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).