(E)-N-(1,3-benzothiazol-2-yl)-3-(4-tert-butylphenyl)prop-2-enamide

C20H20N2OS — CID 6139563

IUPAC(E)-N-(1,3-benzothiazol-2-yl)-3-(4-tert-butylphenyl)prop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C/C(=O)Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H20N2OS/c1-20(2,3)15-11-8-14(9-12-15)10-13-18(23)22-19-21-16-6-4-5-7-17(16)24-19/h4-13H,1-3H3,(H,21,22,23)/b13-10+
InChIKeyXKUIFWSETIKOKL-JLHYYAGUSA-N
MW336.46 g/mol
LogP5.25
Rot. Bonds3

About (E)-N-(1,3-benzothiazol-2-yl)-3-(4-tert-butylphenyl)prop-2-enamide

(E)-N-(1,3-benzothiazol-2-yl)-3-(4-tert-butylphenyl)prop-2-enamide (PubChem CID 6139563) has the molecular formula C20H20N2OS and a molecular weight of 336.46 g/mol. Its IUPAC name is (E)-N-(1,3-benzothiazol-2-yl)-3-(4-tert-butylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzothiazol-2-yl)-3-(4-tert-butylphenyl)prop-2-enamide
PubChem CID6139563
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC Name(E)-N-(1,3-benzothiazol-2-yl)-3-(4-tert-butylphenyl)prop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C/C(=O)Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H20N2OS/c1-20(2,3)15-11-8-14(9-12-15)10-13-18(23)22-19-21-16-6-4-5-7-17(16)24-19/h4-13H,1-3H3,(H,21,22,23)/b13-10+
InChIKeyXKUIFWSETIKOKL-JLHYYAGUSA-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

(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 53268886
(E)-3-(4-aminophenyl)-N-(1,3-benzothiazol-2-yl)prop-2-enamide
CID 115342690
(E)-N-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 960157
(E)-N-(1,3-benzothiazol-2-yl)-3-(4-butoxyphenyl)prop-2-enamide
CID 19175586
(E)-N-(1,3-benzothiazol-2-yl)-3-(6-chloro-3-pyridinyl)prop-2-enamide
CID 75390828
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 53268809
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 53268871
(E)-N-(1,3-benzothiazol-2-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 18863115
N-(1,3-benzothiazol-2-yl)-3-(2,6-dichlorophenyl)prop-2-enamide
CID 732578
(E)-N-(1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 746959
(E)-N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-(4-chlorophenyl)prop-2-enamide
CID 1343973
(Z)-N-(1,3-benzothiazol-2-yl)-3-naphthalen-1-ylprop-2-enamide
CID 92898547

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzothiazol-2-yl)-3-(4-tert-butylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzothiazol-2-yl)-3-(4-tert-butylphenyl)prop-2-enamide (CID 6139563) is (E)-N-(1,3-benzothiazol-2-yl)-3-(4-tert-butylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzothiazol-2-yl)-3-(4-tert-butylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzothiazol-2-yl)-3-(4-tert-butylphenyl)prop-2-enamide is CC(C)(C)c1ccc(/C=C/C(=O)Nc2nc3ccccc3s2)cc1.
What is the InChIKey of (E)-N-(1,3-benzothiazol-2-yl)-3-(4-tert-butylphenyl)prop-2-enamide?
The InChIKey is XKUIFWSETIKOKL-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H20N2OS/c1-20(2,3)15-11-8-14(9-12-15)10-13-18(23)22-19-21-16-6-4-5-7-17(16)24-19/h4-13H,1-3H3,(H,21,22,23)/b13-10+.
What are the key properties of (E)-N-(1,3-benzothiazol-2-yl)-3-(4-tert-butylphenyl)prop-2-enamide?
(E)-N-(1,3-benzothiazol-2-yl)-3-(4-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)-N-(1,3-benzothiazol-2-yl)-3-(4-tert-butylphenyl)prop-2-enamide is sourced from PubChem (CID 6139563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).