(E)-N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide

C23H15Br2ClN2O2S — CID 21170855

IUPAC(E)-N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
SMILESCOc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1ccc(Cl)cc1-c1nc2ccccc2s1
InChIInChI=1S/C23H15Br2ClN2O2S/c1-30-22-13(10-14(24)11-17(22)25)6-9-21(29)27-18-8-7-15(26)12-16(18)23-28-19-4-2-3-5-20(19)31-23/h2-12H,1H3,(H,27,29)/b9-6+
InChIKeyYOGNOHGFEFJYEH-RMKNXTFCSA-N
MW578.71 g/mol
LogP7.80
Rot. Bonds5

About (E)-N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide

(E)-N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide (PubChem CID 21170855) has the molecular formula C23H15Br2ClN2O2S and a molecular weight of 578.71 g/mol. Its IUPAC name is (E)-N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
PubChem CID21170855
Molecular FormulaC23H15Br2ClN2O2S
Molecular Weight578.71 g/mol
Exact Mass575.89
IUPAC Name(E)-N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
SMILESCOc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1ccc(Cl)cc1-c1nc2ccccc2s1
InChIInChI=1S/C23H15Br2ClN2O2S/c1-30-22-13(10-14(24)11-17(22)25)6-9-21(29)27-18-8-7-15(26)12-16(18)23-28-19-4-2-3-5-20(19)31-23/h2-12H,1H3,(H,27,29)/b9-6+
InChIKeyYOGNOHGFEFJYEH-RMKNXTFCSA-N
XLogP7.80
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-(3,5-dibromo-2-methoxyphenyl)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-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-(4-chlorophenyl)prop-2-enamide
CID 22778274
(E)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 17318566
(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-naphthalen-1-ylprop-2-enamide
CID 17111204
N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3,5-dimethoxybenzamide
CID 22778187
(E)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 17116641
N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]butanamide
CID 918649
(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(2-methylquinolin-5-yl)prop-2-enamide
CID 17336281
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 3759767
N-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-methoxybenzamide
CID 22782986
N-(3-chloro-4-methoxyphenyl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
CID 1116383
(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]-3-(4-chlorophenyl)prop-2-enamide
CID 3311978

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide (CID 21170855) is (E)-N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide is COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1ccc(Cl)cc1-c1nc2ccccc2s1.
What is the InChIKey of (E)-N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide?
The InChIKey is YOGNOHGFEFJYEH-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H15Br2ClN2O2S/c1-30-22-13(10-14(24)11-17(22)25)6-9-21(29)27-18-8-7-15(26)12-16(18)23-28-19-4-2-3-5-20(19)31-23/h2-12H,1H3,(H,27,29)/b9-6+.
What are the key properties of (E)-N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide?
(E)-N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide has a molecular weight of 578.71 g/mol, XLogP of 7.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 21170855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).