(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3,5-dimethoxyphenyl)prop-2-enamide

C22H20FN3O4S — CID 26408374

IUPAC(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(NC(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3F)n2)cc(OC)c1
InChIInChI=1S/C22H20FN3O4S/c1-14(27)26(20-7-5-4-6-19(20)23)22-25-15(13-31-22)8-9-21(28)24-16-10-17(29-2)12-18(11-16)30-3/h4-13H,1-3H3,(H,24,28)/b9-8+
InChIKeyIGGMYRQLBOYMBM-CMDGGOBGSA-N
MW441.48 g/mol
LogP4.64
Rot. Bonds7

About (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3,5-dimethoxyphenyl)prop-2-enamide

(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3,5-dimethoxyphenyl)prop-2-enamide (PubChem CID 26408374) has the molecular formula C22H20FN3O4S and a molecular weight of 441.48 g/mol. Its IUPAC name is (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3,5-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3,5-dimethoxyphenyl)prop-2-enamide
PubChem CID26408374
Molecular FormulaC22H20FN3O4S
Molecular Weight441.48 g/mol
Exact Mass441.12
IUPAC Name(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(NC(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3F)n2)cc(OC)c1
InChIInChI=1S/C22H20FN3O4S/c1-14(27)26(20-7-5-4-6-19(20)23)22-25-15(13-31-22)8-9-21(28)24-16-10-17(29-2)12-18(11-16)30-3/h4-13H,1-3H3,(H,24,28)/b9-8+
InChIKeyIGGMYRQLBOYMBM-CMDGGOBGSA-N
XLogP4.64
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]thiophene-2-carboxylate
CID 55413155
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-chlorophenyl)prop-2-enamide
CID 26574932
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3-bromo-4-methylphenyl)prop-2-enamide
CID 76859193
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-cyanophenyl)prop-2-enamide
CID 26700401
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3-cyanophenyl)prop-2-enamide
CID 26727834
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,3-dihydro-1H-inden-5-yl)prop-2-enamide
CID 26198839
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-bromophenyl)prop-2-enamide
CID 26536780
4-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-N-tert-butylbenzamide
CID 38255152
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(4-methylphenoxy)phenyl]prop-2-enamide
CID 26890894
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,4-dichlorophenyl)prop-2-enamide
CID 26589886
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide
CID 78859935
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 3852304

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3,5-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3,5-dimethoxyphenyl)prop-2-enamide (CID 26408374) is (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3,5-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3,5-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3,5-dimethoxyphenyl)prop-2-enamide is COc1cc(NC(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3F)n2)cc(OC)c1.
What is the InChIKey of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3,5-dimethoxyphenyl)prop-2-enamide?
The InChIKey is IGGMYRQLBOYMBM-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H20FN3O4S/c1-14(27)26(20-7-5-4-6-19(20)23)22-25-15(13-31-22)8-9-21(28)24-16-10-17(29-2)12-18(11-16)30-3/h4-13H,1-3H3,(H,24,28)/b9-8+.
What are the key properties of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3,5-dimethoxyphenyl)prop-2-enamide?
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3,5-dimethoxyphenyl)prop-2-enamide has a molecular weight of 441.48 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3,5-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 26408374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).