3-(4-methylphenyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)prop-2-enamide

C23H18N2O2S — CID 5134590

IUPAC3-(4-methylphenyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)Nc2nc3ccc(Oc4ccccc4)cc3s2)cc1
InChIInChI=1S/C23H18N2O2S/c1-16-7-9-17(10-8-16)11-14-22(26)25-23-24-20-13-12-19(15-21(20)28-23)27-18-5-3-2-4-6-18/h2-15H,1H3,(H,24,25,26)
InChIKeyWTORTINFTNMVML-UHFFFAOYSA-N
MW386.48 g/mol
LogP6.05
Rot. Bonds5

About 3-(4-methylphenyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)prop-2-enamide

3-(4-methylphenyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 5134590) has the molecular formula C23H18N2O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is 3-(4-methylphenyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID5134590
Molecular FormulaC23H18N2O2S
Molecular Weight386.48 g/mol
Exact Mass386.11
IUPAC Name3-(4-methylphenyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)Nc2nc3ccc(Oc4ccccc4)cc3s2)cc1
InChIInChI=1S/C23H18N2O2S/c1-16-7-9-17(10-8-16)11-14-22(26)25-23-24-20-13-12-19(15-21(20)28-23)27-18-5-3-2-4-6-18/h2-15H,1H3,(H,24,25,26)
InChIKeyWTORTINFTNMVML-UHFFFAOYSA-N
XLogP6.05
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 ≤ 56.05
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

3-(4-morpholin-4-ylsulfonylphenyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 3962805
methyl 2-(3-phenylprop-2-enoylamino)-1,3-benzothiazole-6-carboxylate
CID 4615368
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 7733353
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 53268886
(E)-3-(4-methylphenyl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 898659
(E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 108767875
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 53268809
3-(3-chlorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 4123336
(E)-3-(3-iodophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 6056994
(E)-3-(3-bromophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7919941
(E)-N-(1,3-benzothiazol-2-yl)-3-(4-butoxyphenyl)prop-2-enamide
CID 19175586
2,5-dimethyl-N-(6-phenoxy-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide
CID 71890744

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of 3-(4-methylphenyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)prop-2-enamide (CID 5134590) is 3-(4-methylphenyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 3-(4-methylphenyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for 3-(4-methylphenyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)prop-2-enamide is Cc1ccc(C=CC(=O)Nc2nc3ccc(Oc4ccccc4)cc3s2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is WTORTINFTNMVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O2S/c1-16-7-9-17(10-8-16)11-14-22(26)25-23-24-20-13-12-19(15-21(20)28-23)27-18-5-3-2-4-6-18/h2-15H,1H3,(H,24,25,26).
What are the key properties of 3-(4-methylphenyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)prop-2-enamide?
3-(4-methylphenyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 386.48 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 5134590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).