(E)-3-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide

C23H26FN3O3S — CID 43964771

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(CCCN(C)C)c2nc3c(F)cccc3s2)cc1OC
InChIInChI=1S/C23H26FN3O3S/c1-26(2)13-6-14-27(23-25-22-17(24)7-5-8-20(22)31-23)21(28)12-10-16-9-11-18(29-3)19(15-16)30-4/h5,7-12,15H,6,13-14H2,1-4H3/b12-10+
InChIKeyIBAUGEIYDLRGHB-ZRDIBKRKSA-N
MW443.54 g/mol
LogP4.45
Rot. Bonds9

About (E)-3-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 43964771) has the molecular formula C23H26FN3O3S and a molecular weight of 443.54 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID43964771
Molecular FormulaC23H26FN3O3S
Molecular Weight443.54 g/mol
Exact Mass443.17
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(CCCN(C)C)c2nc3c(F)cccc3s2)cc1OC
InChIInChI=1S/C23H26FN3O3S/c1-26(2)13-6-14-27(23-25-22-17(24)7-5-8-20(22)31-23)21(28)12-10-16-9-11-18(29-3)19(15-16)30-4/h5,7-12,15H,6,13-14H2,1-4H3/b12-10+
InChIKeyIBAUGEIYDLRGHB-ZRDIBKRKSA-N
XLogP4.45
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.45
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)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 43964477
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 78494437
(E)-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 43964779
(Z)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 18564020
(E)-3-(3,4-dimethoxyphenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 43967084
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 16896552
(E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride
CID 121055231
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 74907069
(E)-N-benzyl-3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 121047400
(Z)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 41343686
(Z)-3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 90602498
(E)-3-(3,4-dimethoxyphenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 43989017

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide (CID 43964771) is (E)-3-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide is COc1ccc(/C=C/C(=O)N(CCCN(C)C)c2nc3c(F)cccc3s2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is IBAUGEIYDLRGHB-ZRDIBKRKSA-N. The full InChI is InChI=1S/C23H26FN3O3S/c1-26(2)13-6-14-27(23-25-22-17(24)7-5-8-20(22)31-23)21(28)12-10-16-9-11-18(29-3)19(15-16)30-4/h5,7-12,15H,6,13-14H2,1-4H3/b12-10+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 443.54 g/mol, XLogP of 4.45, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 43964771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).