(Z)-3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]prop-2-enamide

C23H24F3N3O4S — CID 90602498

IUPAC(Z)-3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]prop-2-enamide
SMILESCOc1ccc(/C=C\C(=O)N(CCN(C)C)c2nc3ccc(OC(F)(F)F)cc3s2)cc1OC
InChIInChI=1S/C23H24F3N3O4S/c1-28(2)11-12-29(21(30)10-6-15-5-9-18(31-3)19(13-15)32-4)22-27-17-8-7-16(14-20(17)34-22)33-23(24,25)26/h5-10,13-14H,11-12H2,1-4H3/b10-6-
InChIKeyKRLZQFZJHGZSHO-POHAHGRESA-N
MW495.52 g/mol
LogP4.82
Rot. Bonds9

About (Z)-3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]prop-2-enamide

(Z)-3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]prop-2-enamide (PubChem CID 90602498) has the molecular formula C23H24F3N3O4S and a molecular weight of 495.52 g/mol. Its IUPAC name is (Z)-3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]prop-2-enamide
PubChem CID90602498
Molecular FormulaC23H24F3N3O4S
Molecular Weight495.52 g/mol
Exact Mass495.14
IUPAC Name(Z)-3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]prop-2-enamide
SMILESCOc1ccc(/C=C\C(=O)N(CCN(C)C)c2nc3ccc(OC(F)(F)F)cc3s2)cc1OC
InChIInChI=1S/C23H24F3N3O4S/c1-28(2)11-12-29(21(30)10-6-15-5-9-18(31-3)19(13-15)32-4)22-27-17-8-7-16(14-20(17)34-22)33-23(24,25)26/h5-10,13-14H,11-12H2,1-4H3/b10-6-
InChIKeyKRLZQFZJHGZSHO-POHAHGRESA-N
XLogP4.82
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]prop-2-enamide?
The IUPAC name of (Z)-3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]prop-2-enamide (CID 90602498) is (Z)-3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]prop-2-enamide?
The canonical SMILES for (Z)-3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]prop-2-enamide is COc1ccc(/C=C\C(=O)N(CCN(C)C)c2nc3ccc(OC(F)(F)F)cc3s2)cc1OC.
What is the InChIKey of (Z)-3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]prop-2-enamide?
The InChIKey is KRLZQFZJHGZSHO-POHAHGRESA-N. The full InChI is InChI=1S/C23H24F3N3O4S/c1-28(2)11-12-29(21(30)10-6-15-5-9-18(31-3)19(13-15)32-4)22-27-17-8-7-16(14-20(17)34-22)33-23(24,25)26/h5-10,13-14H,11-12H2,1-4H3/b10-6-.
What are the key properties of (Z)-3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]prop-2-enamide?
(Z)-3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]prop-2-enamide has a molecular weight of 495.52 g/mol, XLogP of 4.82, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 90602498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).