(Z)-3-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)but-3-enamide

C25H21FN2O2S — CID 6211919

IUPAC(Z)-3-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)but-3-enamide
SMILESCOc1ccccc1/C=C(/CC(=O)NCc1ccc(F)cc1)c1nc2ccccc2s1
InChIInChI=1S/C25H21FN2O2S/c1-30-22-8-4-2-6-18(22)14-19(25-28-21-7-3-5-9-23(21)31-25)15-24(29)27-16-17-10-12-20(26)13-11-17/h2-14H,15-16H2,1H3,(H,27,29)/b19-14-
InChIKeyHYFYZMCEZCDXNO-RGEXLXHISA-N
MW432.52 g/mol
LogP5.69
Rot. Bonds7

About (Z)-3-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)but-3-enamide

(Z)-3-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)but-3-enamide (PubChem CID 6211919) has the molecular formula C25H21FN2O2S and a molecular weight of 432.52 g/mol. Its IUPAC name is (Z)-3-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)but-3-enamide.

Molecular Properties

Compound Name(Z)-3-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)but-3-enamide
PubChem CID6211919
Molecular FormulaC25H21FN2O2S
Molecular Weight432.52 g/mol
Exact Mass432.13
IUPAC Name(Z)-3-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)but-3-enamide
SMILESCOc1ccccc1/C=C(/CC(=O)NCc1ccc(F)cc1)c1nc2ccccc2s1
InChIInChI=1S/C25H21FN2O2S/c1-30-22-8-4-2-6-18(22)14-19(25-28-21-7-3-5-9-23(21)31-25)15-24(29)27-16-17-10-12-20(26)13-11-17/h2-14H,15-16H2,1H3,(H,27,29)/b19-14-
InChIKeyHYFYZMCEZCDXNO-RGEXLXHISA-N
XLogP5.69
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)but-3-enamide?
The IUPAC name of (Z)-3-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)but-3-enamide (CID 6211919) is (Z)-3-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)but-3-enamide.
What is the SMILES notation for (Z)-3-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)but-3-enamide?
The canonical SMILES for (Z)-3-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)but-3-enamide is COc1ccccc1/C=C(/CC(=O)NCc1ccc(F)cc1)c1nc2ccccc2s1.
What is the InChIKey of (Z)-3-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)but-3-enamide?
The InChIKey is HYFYZMCEZCDXNO-RGEXLXHISA-N. The full InChI is InChI=1S/C25H21FN2O2S/c1-30-22-8-4-2-6-18(22)14-19(25-28-21-7-3-5-9-23(21)31-25)15-24(29)27-16-17-10-12-20(26)13-11-17/h2-14H,15-16H2,1H3,(H,27,29)/b19-14-.
What are the key properties of (Z)-3-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)but-3-enamide?
(Z)-3-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)but-3-enamide has a molecular weight of 432.52 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)but-3-enamide is sourced from PubChem (CID 6211919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).