(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-ethoxy-4-methoxyphenyl)-N-methylprop-2-enamide

C21H22N2O3S — CID 9392392

IUPAC(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-ethoxy-4-methoxyphenyl)-N-methylprop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)N(C)Cc2nc3ccccc3s2)ccc1OC
InChIInChI=1S/C21H22N2O3S/c1-4-26-18-13-15(9-11-17(18)25-3)10-12-21(24)23(2)14-20-22-16-7-5-6-8-19(16)27-20/h5-13H,4,14H2,1-3H3/b12-10+
InChIKeyPUTFHXNPOGNAIP-ZRDIBKRKSA-N
MW382.49 g/mol
LogP4.38
Rot. Bonds7

About (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-ethoxy-4-methoxyphenyl)-N-methylprop-2-enamide

(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-ethoxy-4-methoxyphenyl)-N-methylprop-2-enamide (PubChem CID 9392392) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-ethoxy-4-methoxyphenyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-ethoxy-4-methoxyphenyl)-N-methylprop-2-enamide
PubChem CID9392392
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-ethoxy-4-methoxyphenyl)-N-methylprop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)N(C)Cc2nc3ccccc3s2)ccc1OC
InChIInChI=1S/C21H22N2O3S/c1-4-26-18-13-15(9-11-17(18)25-3)10-12-21(24)23(2)14-20-22-16-7-5-6-8-19(16)27-20/h5-13H,4,14H2,1-3H3/b12-10+
InChIKeyPUTFHXNPOGNAIP-ZRDIBKRKSA-N
XLogP4.38
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.38
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-(1,3-benzothiazol-2-ylmethyl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide
CID 26419183
(E)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-phenylprop-2-enamide
CID 7670126
(E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylprop-2-enamide
CID 26419063
N-(1,3-benzothiazol-2-ylmethyl)-3,4-dimethoxy-N-methylbenzamide
CID 9372481
N-benzyl-3-(4-ethoxy-3-methoxyphenyl)-N-methylprop-2-enamide
CID 719551
3-(3-ethoxy-4-methoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 102603194
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 30798112
1,3-benzothiazol-2-ylmethyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 7892623
N-(1,3-benzothiazol-2-ylmethyl)-2-(4-cyano-2-ethoxyphenoxy)-N-methylacetamide
CID 8561127
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 55526162
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide
CID 137278147
(Z)-N,N-bis(2-cyanoethyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 97435242

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-ethoxy-4-methoxyphenyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-ethoxy-4-methoxyphenyl)-N-methylprop-2-enamide (CID 9392392) is (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-ethoxy-4-methoxyphenyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-ethoxy-4-methoxyphenyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-ethoxy-4-methoxyphenyl)-N-methylprop-2-enamide is CCOc1cc(/C=C/C(=O)N(C)Cc2nc3ccccc3s2)ccc1OC.
What is the InChIKey of (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-ethoxy-4-methoxyphenyl)-N-methylprop-2-enamide?
The InChIKey is PUTFHXNPOGNAIP-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-4-26-18-13-15(9-11-17(18)25-3)10-12-21(24)23(2)14-20-22-16-7-5-6-8-19(16)27-20/h5-13H,4,14H2,1-3H3/b12-10+.
What are the key properties of (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-ethoxy-4-methoxyphenyl)-N-methylprop-2-enamide?
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-ethoxy-4-methoxyphenyl)-N-methylprop-2-enamide has a molecular weight of 382.49 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-ethoxy-4-methoxyphenyl)-N-methylprop-2-enamide is sourced from PubChem (CID 9392392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).