(Z)-3-(1,3-benzothiazol-2-yl)-N-benzyl-4-(2-methoxyphenyl)but-3-enamide

C25H22N2O2S — CID 6224173

IUPAC(Z)-3-(1,3-benzothiazol-2-yl)-N-benzyl-4-(2-methoxyphenyl)but-3-enamide
SMILESCOc1ccccc1/C=C(/CC(=O)NCc1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C25H22N2O2S/c1-29-22-13-7-5-11-19(22)15-20(25-27-21-12-6-8-14-23(21)30-25)16-24(28)26-17-18-9-3-2-4-10-18/h2-15H,16-17H2,1H3,(H,26,28)/b20-15-
InChIKeyBJVZMAOGDUBYLM-HKWRFOASSA-N
MW414.53 g/mol
LogP5.55
Rot. Bonds7

About (Z)-3-(1,3-benzothiazol-2-yl)-N-benzyl-4-(2-methoxyphenyl)but-3-enamide

(Z)-3-(1,3-benzothiazol-2-yl)-N-benzyl-4-(2-methoxyphenyl)but-3-enamide (PubChem CID 6224173) has the molecular formula C25H22N2O2S and a molecular weight of 414.53 g/mol. Its IUPAC name is (Z)-3-(1,3-benzothiazol-2-yl)-N-benzyl-4-(2-methoxyphenyl)but-3-enamide.

Molecular Properties

Compound Name(Z)-3-(1,3-benzothiazol-2-yl)-N-benzyl-4-(2-methoxyphenyl)but-3-enamide
PubChem CID6224173
Molecular FormulaC25H22N2O2S
Molecular Weight414.53 g/mol
Exact Mass414.14
IUPAC Name(Z)-3-(1,3-benzothiazol-2-yl)-N-benzyl-4-(2-methoxyphenyl)but-3-enamide
SMILESCOc1ccccc1/C=C(/CC(=O)NCc1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C25H22N2O2S/c1-29-22-13-7-5-11-19(22)15-20(25-27-21-12-6-8-14-23(21)30-25)16-24(28)26-17-18-9-3-2-4-10-18/h2-15H,16-17H2,1H3,(H,26,28)/b20-15-
InChIKeyBJVZMAOGDUBYLM-HKWRFOASSA-N
XLogP5.55
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(6-Methoxybenzo[d]thiazol-2-yl)aniline
CID 391870
2-(2-Methoxyphenyl)benzothiazole
CID 95764
1-(1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenyl]ethyl}piperidin-4-yl)pyrrolidin-2-one
CID 11189372
N-{1-[4-(Benzothiazol-2-yloxy)-benzyl]-piperidin-4-yl}-2-hydroxy-acetamide
CID 11200344
1-(1-{[4-(1,3-Benzothiazol-2-yloxy)phenyl]methyl}piperidin-4-yl)pyrrolidin-2-one
CID 11223519
1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenyl]ethyl}piperidine-4-carboxamide
CID 11291973
2-{4-[2-(Piperidin-1-yl)ethyl]phenoxy}-1,3-benzothiazole
CID 11427736
1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenoxy]ethyl}piperidine-4-carboxamide
CID 24901584
N-(1-{2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl}piperidin-4-yl)acetamide
CID 24901588
[(1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenyl]ethyl}piperidin-4-yl)carbamoyl]methyl acetate
CID 24901589
1-{[4-(1,3-Benzothiazol-2-yloxy)phenyl]methyl}piperidine-4-carboxamide
CID 24901590
N-(1-{[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl}piperidin-4-yl)acetamide
CID 24901591

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzothiazol-2-yl)-N-benzyl-4-(2-methoxyphenyl)but-3-enamide?
The IUPAC name of (Z)-3-(1,3-benzothiazol-2-yl)-N-benzyl-4-(2-methoxyphenyl)but-3-enamide (CID 6224173) is (Z)-3-(1,3-benzothiazol-2-yl)-N-benzyl-4-(2-methoxyphenyl)but-3-enamide.
What is the SMILES notation for (Z)-3-(1,3-benzothiazol-2-yl)-N-benzyl-4-(2-methoxyphenyl)but-3-enamide?
The canonical SMILES for (Z)-3-(1,3-benzothiazol-2-yl)-N-benzyl-4-(2-methoxyphenyl)but-3-enamide is COc1ccccc1/C=C(/CC(=O)NCc1ccccc1)c1nc2ccccc2s1.
What is the InChIKey of (Z)-3-(1,3-benzothiazol-2-yl)-N-benzyl-4-(2-methoxyphenyl)but-3-enamide?
The InChIKey is BJVZMAOGDUBYLM-HKWRFOASSA-N. The full InChI is InChI=1S/C25H22N2O2S/c1-29-22-13-7-5-11-19(22)15-20(25-27-21-12-6-8-14-23(21)30-25)16-24(28)26-17-18-9-3-2-4-10-18/h2-15H,16-17H2,1H3,(H,26,28)/b20-15-.
What are the key properties of (Z)-3-(1,3-benzothiazol-2-yl)-N-benzyl-4-(2-methoxyphenyl)but-3-enamide?
(Z)-3-(1,3-benzothiazol-2-yl)-N-benzyl-4-(2-methoxyphenyl)but-3-enamide has a molecular weight of 414.53 g/mol, XLogP of 5.55, 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-benzyl-4-(2-methoxyphenyl)but-3-enamide is sourced from PubChem (CID 6224173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).