(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide

C23H24FN3O3S — CID 43960549

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCCN(CC)CCN(C(=O)/C=C/c1ccc2c(c1)OCO2)c1nc2ccc(F)cc2s1
InChIInChI=1S/C23H24FN3O3S/c1-3-26(4-2)11-12-27(23-25-18-8-7-17(24)14-21(18)31-23)22(28)10-6-16-5-9-19-20(13-16)30-15-29-19/h5-10,13-14H,3-4,11-12,15H2,1-2H3/b10-6+
InChIKeyAESNWFUEQKIXNQ-UXBLZVDNSA-N
MW441.53 g/mol
LogP4.55
Rot. Bonds8

About (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 43960549) has the molecular formula C23H24FN3O3S and a molecular weight of 441.53 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID43960549
Molecular FormulaC23H24FN3O3S
Molecular Weight441.53 g/mol
Exact Mass441.15
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCCN(CC)CCN(C(=O)/C=C/c1ccc2c(c1)OCO2)c1nc2ccc(F)cc2s1
InChIInChI=1S/C23H24FN3O3S/c1-3-26(4-2)11-12-27(23-25-18-8-7-17(24)14-21(18)31-23)22(28)10-6-16-5-9-19-20(13-16)30-15-29-19/h5-10,13-14H,3-4,11-12,15H2,1-2H3/b10-6+
InChIKeyAESNWFUEQKIXNQ-UXBLZVDNSA-N
XLogP4.55
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 30508613
(E)-3-(1,3-benzodioxol-5-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 43997139
N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 74757595
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 7511319
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
3-(1,3-benzodioxol-5-yl)-N-(3-imidazol-1-ylpropyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 74908698
N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 74769059
(E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 43961299
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 78494418
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 7208435
(Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 43982287
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 78493674

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide (CID 43960549) is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide is CCN(CC)CCN(C(=O)/C=C/c1ccc2c(c1)OCO2)c1nc2ccc(F)cc2s1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is AESNWFUEQKIXNQ-UXBLZVDNSA-N. The full InChI is InChI=1S/C23H24FN3O3S/c1-3-26(4-2)11-12-27(23-25-18-8-7-17(24)14-21(18)31-23)22(28)10-6-16-5-9-19-20(13-16)30-15-29-19/h5-10,13-14H,3-4,11-12,15H2,1-2H3/b10-6+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 441.53 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 43960549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).