(E)-N-benzyl-3-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)prop-2-enamide

C25H21ClN2O3S — CID 41115408

IUPAC(E)-N-benzyl-3-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCOc1ccc(OC)c2sc(N(Cc3ccccc3)C(=O)/C=C/c3ccccc3Cl)nc12
InChIInChI=1S/C25H21ClN2O3S/c1-30-20-13-14-21(31-2)24-23(20)27-25(32-24)28(16-17-8-4-3-5-9-17)22(29)15-12-18-10-6-7-11-19(18)26/h3-15H,16H2,1-2H3/b15-12+
InChIKeyFIOAMDJOOCNTPE-NTCAYCPXSA-N
MW464.97 g/mol
LogP6.21
Rot. Bonds7

About (E)-N-benzyl-3-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)prop-2-enamide

(E)-N-benzyl-3-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 41115408) has the molecular formula C25H21ClN2O3S and a molecular weight of 464.97 g/mol. Its IUPAC name is (E)-N-benzyl-3-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-3-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID41115408
Molecular FormulaC25H21ClN2O3S
Molecular Weight464.97 g/mol
Exact Mass464.10
IUPAC Name(E)-N-benzyl-3-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCOc1ccc(OC)c2sc(N(Cc3ccccc3)C(=O)/C=C/c3ccccc3Cl)nc12
InChIInChI=1S/C25H21ClN2O3S/c1-30-20-13-14-21(31-2)24-23(20)27-25(32-24)28(16-17-8-4-3-5-9-17)22(29)15-12-18-10-6-7-11-19(18)26/h3-15H,16H2,1-2H3/b15-12+
InChIKeyFIOAMDJOOCNTPE-NTCAYCPXSA-N
XLogP6.21
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.97
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-benzyl-3-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 30712768
(E)-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 30711127
(E)-3-(2-chlorophenyl)-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 43960301
(E)-3-(2-chlorophenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 29138545
N-benzyl-2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 41115410
(E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 18582183
(E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide
CID 18580697
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 8670883
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 71962433
(E)-3-(2-chlorophenyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 41016688
(E)-3-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 43966597
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide
CID 41115421

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-3-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-benzyl-3-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)prop-2-enamide (CID 41115408) is (E)-N-benzyl-3-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-3-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-3-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)prop-2-enamide is COc1ccc(OC)c2sc(N(Cc3ccccc3)C(=O)/C=C/c3ccccc3Cl)nc12.
What is the InChIKey of (E)-N-benzyl-3-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is FIOAMDJOOCNTPE-NTCAYCPXSA-N. The full InChI is InChI=1S/C25H21ClN2O3S/c1-30-20-13-14-21(31-2)24-23(20)27-25(32-24)28(16-17-8-4-3-5-9-17)22(29)15-12-18-10-6-7-11-19(18)26/h3-15H,16H2,1-2H3/b15-12+.
What are the key properties of (E)-N-benzyl-3-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)prop-2-enamide?
(E)-N-benzyl-3-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 464.97 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-3-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 41115408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).