(E)-3-(1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylprop-2-enamide

C20H20N2O3S — CID 78768621

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylprop-2-enamide
SMILESCOc1ccc(CN(C)C(=O)/C=C/c2nc3ccccc3s2)c(OC)c1
InChIInChI=1S/C20H20N2O3S/c1-22(13-14-8-9-15(24-2)12-17(14)25-3)20(23)11-10-19-21-16-6-4-5-7-18(16)26-19/h4-12H,13H2,1-3H3/b11-10+
InChIKeyRENYSFXPNZWTPD-ZHACJKMWSA-N
MW368.46 g/mol
LogP3.99
Rot. Bonds6

About (E)-3-(1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylprop-2-enamide

(E)-3-(1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylprop-2-enamide (PubChem CID 78768621) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylprop-2-enamide
PubChem CID78768621
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylprop-2-enamide
SMILESCOc1ccc(CN(C)C(=O)/C=C/c2nc3ccccc3s2)c(OC)c1
InChIInChI=1S/C20H20N2O3S/c1-22(13-14-8-9-15(24-2)12-17(14)25-3)20(23)11-10-19-21-16-6-4-5-7-18(16)26-19/h4-12H,13H2,1-3H3/b11-10+
InChIKeyRENYSFXPNZWTPD-ZHACJKMWSA-N
XLogP3.99
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2,4-dimethoxyphenyl)methyl]prop-2-enamide
CID 71897978
(E)-3-(1,3-benzothiazol-2-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 134047382
(E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 9406199
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-N-methylprop-2-enamide
CID 9117658
[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527490
3-(1,3-benzothiazol-2-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 103598762
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7733790
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylprop-2-enamide
CID 51143622
(4,5-dimethoxy-2-methylphenyl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907461
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-ethoxy-4-methoxyphenyl)-N-methylprop-2-enamide
CID 9392392
(2,4-dimethoxyphenyl)methyl-methylcarbamic acid
CID 115170960
3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoic acid
CID 131887333

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylprop-2-enamide (CID 78768621) is (E)-3-(1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylprop-2-enamide is COc1ccc(CN(C)C(=O)/C=C/c2nc3ccccc3s2)c(OC)c1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylprop-2-enamide?
The InChIKey is RENYSFXPNZWTPD-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-22(13-14-8-9-15(24-2)12-17(14)25-3)20(23)11-10-19-21-16-6-4-5-7-18(16)26-19/h4-12H,13H2,1-3H3/b11-10+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylprop-2-enamide?
(E)-3-(1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylprop-2-enamide has a molecular weight of 368.46 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 78768621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).