(E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide

C24H21N3O3S — CID 18582183

IUPAC(E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESCOc1ccc(OC)c2sc(N(Cc3ccccn3)C(=O)/C=C/c3ccccc3)nc12
InChIInChI=1S/C24H21N3O3S/c1-29-19-12-13-20(30-2)23-22(19)26-24(31-23)27(16-18-10-6-7-15-25-18)21(28)14-11-17-8-4-3-5-9-17/h3-15H,16H2,1-2H3/b14-11+
InChIKeyHJSQYGFEXRNXPJ-SDNWHVSQSA-N
MW431.52 g/mol
LogP4.96
Rot. Bonds7

About (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide

(E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide (PubChem CID 18582183) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide
PubChem CID18582183
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC Name(E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESCOc1ccc(OC)c2sc(N(Cc3ccccn3)C(=O)/C=C/c3ccccc3)nc12
InChIInChI=1S/C24H21N3O3S/c1-29-19-12-13-20(30-2)23-22(19)26-24(31-23)27(16-18-10-6-7-15-25-18)21(28)14-11-17-8-4-3-5-9-17/h3-15H,16H2,1-2H3/b14-11+
InChIKeyHJSQYGFEXRNXPJ-SDNWHVSQSA-N
XLogP4.96
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 71962486
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 71962500
(E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 40699764
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 18576576
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-phenoxy-N-(pyridin-2-ylmethyl)propanamide
CID 18582193
(E)-3-(3,4-dimethoxyphenyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 43986621
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-(pyridin-2-ylmethyl)acetamide
CID 43986809
(E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 7510991
(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 40699752
2-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 43987427
(E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride
CID 18583399
(E)-3-(3,4-dimethoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 43986614

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide (CID 18582183) is (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide is COc1ccc(OC)c2sc(N(Cc3ccccn3)C(=O)/C=C/c3ccccc3)nc12.
What is the InChIKey of (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide?
The InChIKey is HJSQYGFEXRNXPJ-SDNWHVSQSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-29-19-12-13-20(30-2)23-22(19)26-24(31-23)27(16-18-10-6-7-15-25-18)21(28)14-11-17-8-4-3-5-9-17/h3-15H,16H2,1-2H3/b14-11+.
What are the key properties of (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide?
(E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide has a molecular weight of 431.52 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 18582183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).