(E)-3-(3,4-dimethoxyphenyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-phenylprop-2-enamide

C26H24N2O3S — CID 108767831

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-phenylprop-2-enamide
SMILESCCc1ccc2nc(NC(=O)/C(=C/c3ccc(OC)c(OC)c3)c3ccccc3)sc2c1
InChIInChI=1S/C26H24N2O3S/c1-4-17-10-12-21-24(16-17)32-26(27-21)28-25(29)20(19-8-6-5-7-9-19)14-18-11-13-22(30-2)23(15-18)31-3/h5-16H,4H2,1-3H3,(H,27,28,29)/b20-14+
InChIKeySBOAPDXYKKGVKR-XSFVSMFZSA-N
MW444.56 g/mol
LogP6.06
Rot. Bonds7

About (E)-3-(3,4-dimethoxyphenyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-phenylprop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-phenylprop-2-enamide (PubChem CID 108767831) has the molecular formula C26H24N2O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-phenylprop-2-enamide
PubChem CID108767831
Molecular FormulaC26H24N2O3S
Molecular Weight444.56 g/mol
Exact Mass444.15
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-phenylprop-2-enamide
SMILESCCc1ccc2nc(NC(=O)/C(=C/c3ccc(OC)c(OC)c3)c3ccccc3)sc2c1
InChIInChI=1S/C26H24N2O3S/c1-4-17-10-12-21-24(16-17)32-26(27-21)28-25(29)20(19-8-6-5-7-9-19)14-18-11-13-22(30-2)23(15-18)31-3/h5-16H,4H2,1-3H3,(H,27,28,29)/b20-14+
InChIKeySBOAPDXYKKGVKR-XSFVSMFZSA-N
XLogP6.06
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide
CID 8873943
(E)-3-(3,4-dimethoxyphenyl)-2-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 108769745
N-(6-ethyl-1,3-benzothiazol-2-yl)-2,4,5-trimethoxybenzamide
CID 2452584
(E)-3-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 155814541
(E)-N-(4-methoxy-1,3-benzothiazol-2-yl)-2,3-diphenylprop-2-enamide
CID 19212134
2-[3-[[(E)-3-(3,4-dimethoxyphenyl)-2-phenylprop-2-enoyl]amino]-4-hydroxyphenyl]acetic acid
CID 108764286
N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)propanamide
CID 16551618
(E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-2-(4-phenylphenyl)prop-2-enamide
CID 2355881
N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19319763
N-(6-ethyl-1,3-benzothiazol-2-yl)-2-[2-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetamide
CID 118296697
N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19714084
(E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 108767875

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-phenylprop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-phenylprop-2-enamide (CID 108767831) is (E)-3-(3,4-dimethoxyphenyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-phenylprop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-phenylprop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-phenylprop-2-enamide is CCc1ccc2nc(NC(=O)/C(=C/c3ccc(OC)c(OC)c3)c3ccccc3)sc2c1.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-phenylprop-2-enamide?
The InChIKey is SBOAPDXYKKGVKR-XSFVSMFZSA-N. The full InChI is InChI=1S/C26H24N2O3S/c1-4-17-10-12-21-24(16-17)32-26(27-21)28-25(29)20(19-8-6-5-7-9-19)14-18-11-13-22(30-2)23(15-18)31-3/h5-16H,4H2,1-3H3,(H,27,28,29)/b20-14+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-phenylprop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-phenylprop-2-enamide has a molecular weight of 444.56 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-phenylprop-2-enamide is sourced from PubChem (CID 108767831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).