(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide

C27H26N2O2S — CID 53268809

IUPAC(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
SMILESCC(C)(C)c1ccc2nc(NC(=O)/C=C/c3ccc(OCc4ccccc4)cc3)sc2c1
InChIInChI=1S/C27H26N2O2S/c1-27(2,3)21-12-15-23-24(17-21)32-26(28-23)29-25(30)16-11-19-9-13-22(14-10-19)31-18-20-7-5-4-6-8-20/h4-17H,18H2,1-3H3,(H,28,29,30)/b16-11+
InChIKeyAISUOGAWGIHGKH-LFIBNONCSA-N
MW442.58 g/mol
LogP6.82
Rot. Bonds6

About (E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide

(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide (PubChem CID 53268809) has the molecular formula C27H26N2O2S and a molecular weight of 442.58 g/mol. Its IUPAC name is (E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
PubChem CID53268809
Molecular FormulaC27H26N2O2S
Molecular Weight442.58 g/mol
Exact Mass442.17
IUPAC Name(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
SMILESCC(C)(C)c1ccc2nc(NC(=O)/C=C/c3ccc(OCc4ccccc4)cc3)sc2c1
InChIInChI=1S/C27H26N2O2S/c1-27(2,3)21-12-15-23-24(17-21)32-26(28-23)29-25(30)16-11-19-9-13-22(14-10-19)31-18-20-7-5-4-6-8-20/h4-17H,18H2,1-3H3,(H,28,29,30)/b16-11+
InChIKeyAISUOGAWGIHGKH-LFIBNONCSA-N
XLogP6.82
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 108767875
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 53268886
(E)-N-(1,3-benzothiazol-2-yl)-3-(4-tert-butylphenyl)prop-2-enamide
CID 6139563
(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 108767811
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 53268871
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 1191389
3-(4-methylphenyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 5134590
(E)-N-(1,3-benzothiazol-2-yl)-3-(4-butoxyphenyl)prop-2-enamide
CID 19175586
(E)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 19181660
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 53268767
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 7733353
methyl 2-(3-phenylprop-2-enoylamino)-1,3-benzothiazole-6-carboxylate
CID 4615368

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide (CID 53268809) is (E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide is CC(C)(C)c1ccc2nc(NC(=O)/C=C/c3ccc(OCc4ccccc4)cc3)sc2c1.
What is the InChIKey of (E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide?
The InChIKey is AISUOGAWGIHGKH-LFIBNONCSA-N. The full InChI is InChI=1S/C27H26N2O2S/c1-27(2,3)21-12-15-23-24(17-21)32-26(28-23)29-25(30)16-11-19-9-13-22(14-10-19)31-18-20-7-5-4-6-8-20/h4-17H,18H2,1-3H3,(H,28,29,30)/b16-11+.
What are the key properties of (E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide?
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide has a molecular weight of 442.58 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 53268809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).