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

C21H22N2O3S — CID 9406199

IUPAC(E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,4-dimethoxyphenyl)-N-methylprop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(C)[C@H](C)c2nc3ccccc3s2)c(OC)c1
InChIInChI=1S/C21H22N2O3S/c1-14(21-22-17-7-5-6-8-19(17)27-21)23(2)20(24)12-10-15-9-11-16(25-3)13-18(15)26-4/h5-14H,1-4H3/b12-10+/t14-/m1/s1
InChIKeyMZGIWUOPQGCJRG-IEZBTEQYSA-N
MW382.49 g/mol
LogP4.55
Rot. Bonds6

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

(E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,4-dimethoxyphenyl)-N-methylprop-2-enamide (PubChem CID 9406199) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is (E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,4-dimethoxyphenyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,4-dimethoxyphenyl)-N-methylprop-2-enamide
PubChem CID9406199
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name(E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,4-dimethoxyphenyl)-N-methylprop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(C)[C@H](C)c2nc3ccccc3s2)c(OC)c1
InChIInChI=1S/C21H22N2O3S/c1-14(21-22-17-7-5-6-8-19(17)27-21)23(2)20(24)12-10-15-9-11-16(25-3)13-18(15)26-4/h5-14H,1-4H3/b12-10+/t14-/m1/s1
InChIKeyMZGIWUOPQGCJRG-IEZBTEQYSA-N
XLogP4.55
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.55
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

(E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide
CID 8820349
(E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chlorophenyl)-N-methylprop-2-enamide
CID 8820333
(Z)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-quinoxalin-2-ylprop-2-enamide
CID 98662400
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-fluoro-4-methoxy-N-methylbenzamide
CID 9469273
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 38283573
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-methoxy-N-methylnaphthalene-2-carboxamide
CID 9406136
(E)-3-(1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylprop-2-enamide
CID 78768621
(E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2-chloro-6-fluorophenyl)-N-methylprop-2-enamide
CID 9469368
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 9468827
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-methoxyphenyl)-N-methylpropanamide
CID 46452192
[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 8637269
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methylacetamide
CID 9468770

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,4-dimethoxyphenyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,4-dimethoxyphenyl)-N-methylprop-2-enamide (CID 9406199) is (E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,4-dimethoxyphenyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,4-dimethoxyphenyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,4-dimethoxyphenyl)-N-methylprop-2-enamide is COc1ccc(/C=C/C(=O)N(C)[C@H](C)c2nc3ccccc3s2)c(OC)c1.
What is the InChIKey of (E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,4-dimethoxyphenyl)-N-methylprop-2-enamide?
The InChIKey is MZGIWUOPQGCJRG-IEZBTEQYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-14(21-22-17-7-5-6-8-19(17)27-21)23(2)20(24)12-10-15-9-11-16(25-3)13-18(15)26-4/h5-14H,1-4H3/b12-10+/t14-/m1/s1.
What are the key properties of (E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,4-dimethoxyphenyl)-N-methylprop-2-enamide?
(E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,4-dimethoxyphenyl)-N-methylprop-2-enamide has a molecular weight of 382.49 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,4-dimethoxyphenyl)-N-methylprop-2-enamide is sourced from PubChem (CID 9406199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).