(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide

C20H20N2OS — CID 53268886

IUPAC(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
SMILESCC(C)(C)c1ccc2nc(NC(=O)/C=C/c3ccccc3)sc2c1
InChIInChI=1S/C20H20N2OS/c1-20(2,3)15-10-11-16-17(13-15)24-19(21-16)22-18(23)12-9-14-7-5-4-6-8-14/h4-13H,1-3H3,(H,21,22,23)/b12-9+
InChIKeyBSRGGSDCCZFQRR-FMIVXFBMSA-N
MW336.46 g/mol
LogP5.25
Rot. Bonds3

About (E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide

(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide (PubChem CID 53268886) has the molecular formula C20H20N2OS and a molecular weight of 336.46 g/mol. Its IUPAC name is (E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
PubChem CID53268886
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC Name(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
SMILESCC(C)(C)c1ccc2nc(NC(=O)/C=C/c3ccccc3)sc2c1
InChIInChI=1S/C20H20N2OS/c1-20(2,3)15-10-11-16-17(13-15)24-19(21-16)22-18(23)12-9-14-7-5-4-6-8-14/h4-13H,1-3H3,(H,21,22,23)/b12-9+
InChIKeyBSRGGSDCCZFQRR-FMIVXFBMSA-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-(4-phenylmethoxyphenyl)prop-2-enamide
CID 53268809
(E)-N-(1,3-benzothiazol-2-yl)-3-(4-tert-butylphenyl)prop-2-enamide
CID 6139563
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 53268767
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 53268871
methyl 2-(3-phenylprop-2-enoylamino)-1,3-benzothiazole-6-carboxylate
CID 4615368
phenyl N-(6-tert-butyl-1,3-benzothiazol-2-yl)carbamate
CID 53268833
3-(4-methylphenyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 5134590
(E)-3-(3-iodophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 6056994
3-(3-chlorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 4123336
(E)-3-(3-bromophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7919941
(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(6-tert-butyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 53269196
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide
CID 4032813

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide (CID 53268886) is (E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide is CC(C)(C)c1ccc2nc(NC(=O)/C=C/c3ccccc3)sc2c1.
What is the InChIKey of (E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide?
The InChIKey is BSRGGSDCCZFQRR-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H20N2OS/c1-20(2,3)15-10-11-16-17(13-15)24-19(21-16)22-18(23)12-9-14-7-5-4-6-8-14/h4-13H,1-3H3,(H,21,22,23)/b12-9+.
What are the key properties of (E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide?
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-phenylprop-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-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide is sourced from PubChem (CID 53268886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).