(E)-N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-phenylprop-2-enamide

C23H18N2O2S — CID 17096522

IUPAC(E)-N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-phenylprop-2-enamide
SMILESCOc1ccc(-c2nc3ccccc3s2)cc1NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C23H18N2O2S/c1-27-20-13-12-17(23-25-18-9-5-6-10-21(18)28-23)15-19(20)24-22(26)14-11-16-7-3-2-4-8-16/h2-15H,1H3,(H,24,26)/b14-11+
InChIKeyYNXKZPQLKMIHEE-SDNWHVSQSA-N
MW386.48 g/mol
LogP5.62
Rot. Bonds5

About (E)-N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-phenylprop-2-enamide

(E)-N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-phenylprop-2-enamide (PubChem CID 17096522) has the molecular formula C23H18N2O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is (E)-N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-phenylprop-2-enamide
PubChem CID17096522
Molecular FormulaC23H18N2O2S
Molecular Weight386.48 g/mol
Exact Mass386.11
IUPAC Name(E)-N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-phenylprop-2-enamide
SMILESCOc1ccc(-c2nc3ccccc3s2)cc1NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C23H18N2O2S/c1-27-20-13-12-17(23-25-18-9-5-6-10-21(18)28-23)15-19(20)24-22(26)14-11-16-7-3-2-4-8-16/h2-15H,1H3,(H,24,26)/b14-11+
InChIKeyYNXKZPQLKMIHEE-SDNWHVSQSA-N
XLogP5.62
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.48
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-(4-chlorophenyl)prop-2-enamide
CID 3311978
(E)-N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 17116589
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-methylpropanamide
CID 3744571
(E)-3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 7740999
N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-2-chloro-4-(hydroxyamino)benzamide
CID 88990043
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 71825386
5-(1,3-benzothiazol-2-yl)-2-methoxyphenol
CID 161368549
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-bromobenzamide
CID 4508519
(E)-3-(3,4-dimethoxyphenyl)-N-[2-methyl-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]prop-2-enamide
CID 121024701
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methoxy-5-methylphenyl)urea
CID 46381160
N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 1257870
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,4-dichlorobenzamide
CID 3781166

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-phenylprop-2-enamide (CID 17096522) is (E)-N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-phenylprop-2-enamide is COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-phenylprop-2-enamide?
The InChIKey is YNXKZPQLKMIHEE-SDNWHVSQSA-N. The full InChI is InChI=1S/C23H18N2O2S/c1-27-20-13-12-17(23-25-18-9-5-6-10-21(18)28-23)15-19(20)24-22(26)14-11-16-7-3-2-4-8-16/h2-15H,1H3,(H,24,26)/b14-11+.
What are the key properties of (E)-N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-phenylprop-2-enamide?
(E)-N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-phenylprop-2-enamide has a molecular weight of 386.48 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 17096522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).