(E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide

C22H25N3O2S — CID 7510991

IUPAC(E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
SMILESCOc1ccc(C)c2sc(N(CCN(C)C)C(=O)/C=C/c3ccccc3)nc12
InChIInChI=1S/C22H25N3O2S/c1-16-10-12-18(27-4)20-21(16)28-22(23-20)25(15-14-24(2)3)19(26)13-11-17-8-6-5-7-9-17/h5-13H,14-15H2,1-4H3/b13-11+
InChIKeyJWXHKJARCIBWIK-ACCUITESSA-N
MW395.53 g/mol
LogP4.22
Rot. Bonds7

About (E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide

(E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide (PubChem CID 7510991) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is (E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
PubChem CID7510991
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name(E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
SMILESCOc1ccc(C)c2sc(N(CCN(C)C)C(=O)/C=C/c3ccccc3)nc12
InChIInChI=1S/C22H25N3O2S/c1-16-10-12-18(27-4)20-21(16)28-22(23-20)25(15-14-24(2)3)19(26)13-11-17-8-6-5-7-9-17/h5-13H,14-15H2,1-4H3/b13-11+
InChIKeyJWXHKJARCIBWIK-ACCUITESSA-N
XLogP4.22
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.22
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

N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 74757718
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 43964468
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7510999
(E)-3-(2-chlorophenyl)-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 43960301
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 74757627
(E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 18582183
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 41344629
(E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride
CID 18583399
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
CID 7510997
3-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 74906912
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 43961040
N-[2-(dimethylamino)ethyl]-3-methoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7510985

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide (CID 7510991) is (E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide is COc1ccc(C)c2sc(N(CCN(C)C)C(=O)/C=C/c3ccccc3)nc12.
What is the InChIKey of (E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide?
The InChIKey is JWXHKJARCIBWIK-ACCUITESSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-16-10-12-18(27-4)20-21(16)28-22(23-20)25(15-14-24(2)3)19(26)13-11-17-8-6-5-7-9-17/h5-13H,14-15H2,1-4H3/b13-11+.
What are the key properties of (E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide?
(E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide has a molecular weight of 395.53 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide is sourced from PubChem (CID 7510991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).