(E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide

C22H24N2O3S — CID 19226879

IUPAC(E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccc(/C=C/C(=O)Nc2nc3c(C)cc(C)cc3s2)cc1OC
InChIInChI=1S/C22H24N2O3S/c1-5-10-27-17-8-6-16(13-18(17)26-4)7-9-20(25)23-22-24-21-15(3)11-14(2)12-19(21)28-22/h6-9,11-13H,5,10H2,1-4H3,(H,23,24,25)/b9-7+
InChIKeyLIHFJILXJSMSBX-VQHVLOKHSA-N
MW396.51 g/mol
LogP5.36
Rot. Bonds7

About (E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide

(E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide (PubChem CID 19226879) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is (E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
PubChem CID19226879
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name(E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccc(/C=C/C(=O)Nc2nc3c(C)cc(C)cc3s2)cc1OC
InChIInChI=1S/C22H24N2O3S/c1-5-10-27-17-8-6-16(13-18(17)26-4)7-9-20(25)23-22-24-21-15(3)11-14(2)12-19(21)28-22/h6-9,11-13H,5,10H2,1-4H3,(H,23,24,25)/b9-7+
InChIKeyLIHFJILXJSMSBX-VQHVLOKHSA-N
XLogP5.36
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.51
LogP ≤ 55.36
H-Bond Donors ≤ 51
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-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 19227067
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 5199051
(E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 52706867
(E)-3-(4-butoxy-3-methoxyphenyl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 26197747
(E)-3-(3-methoxy-4-propoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19195333
(E)-3-(4-butoxy-3-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 26362707
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 6213032
ethyl 2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19171599
(E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19212097
(E)-3-(3-methoxy-4-propoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 39953593
N-(3,5-dimethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4086044
2-(4-acetyl-2-methoxyphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 40600944

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide (CID 19226879) is (E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide is CCCOc1ccc(/C=C/C(=O)Nc2nc3c(C)cc(C)cc3s2)cc1OC.
What is the InChIKey of (E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide?
The InChIKey is LIHFJILXJSMSBX-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-5-10-27-17-8-6-16(13-18(17)26-4)7-9-20(25)23-22-24-21-15(3)11-14(2)12-19(21)28-22/h6-9,11-13H,5,10H2,1-4H3,(H,23,24,25)/b9-7+.
What are the key properties of (E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide?
(E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide has a molecular weight of 396.51 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide is sourced from PubChem (CID 19226879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).