(E)-3-(3,4-dichlorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide

C22H20Cl2N4O2S — CID 108766143

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide
SMILESCN1CCN(C(=O)c2ccc3nc(NC(=O)/C=C/c4ccc(Cl)c(Cl)c4)sc3c2)CC1
InChIInChI=1S/C22H20Cl2N4O2S/c1-27-8-10-28(11-9-27)21(30)15-4-6-18-19(13-15)31-22(25-18)26-20(29)7-3-14-2-5-16(23)17(24)12-14/h2-7,12-13H,8-11H2,1H3,(H,25,26,29)/b7-3+
InChIKeyDWMPUAXTCMDGFJ-XVNBXDOJSA-N
MW475.40 g/mol
LogP4.64
Rot. Bonds4

About (E)-3-(3,4-dichlorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide

(E)-3-(3,4-dichlorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide (PubChem CID 108766143) has the molecular formula C22H20Cl2N4O2S and a molecular weight of 475.40 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide
PubChem CID108766143
Molecular FormulaC22H20Cl2N4O2S
Molecular Weight475.40 g/mol
Exact Mass474.07
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide
SMILESCN1CCN(C(=O)c2ccc3nc(NC(=O)/C=C/c4ccc(Cl)c(Cl)c4)sc3c2)CC1
InChIInChI=1S/C22H20Cl2N4O2S/c1-27-8-10-28(11-9-27)21(30)15-4-6-18-19(13-15)31-22(25-18)26-20(29)7-3-14-2-5-16(23)17(24)12-14/h2-7,12-13H,8-11H2,1H3,(H,25,26,29)/b7-3+
InChIKeyDWMPUAXTCMDGFJ-XVNBXDOJSA-N
XLogP4.64
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.40
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(3,4-dichlorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-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)-3-(3-chlorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 108766130
(E)-3-(4-fluorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 108766141
methyl 4-[(E)-3-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate
CID 108743760
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 108766149
1-acetyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide
CID 108743838
prop-2-enyl N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamate
CID 108743817
(E)-N-[2-chloro-5-(4-methylpiperazine-1-carbonyl)phenyl]-3-(4-chlorophenyl)prop-2-enamide
CID 54858889
1-ethyl-3-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]thiourea
CID 108783383
2-(4-bromophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide
CID 108743866
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 6045967
2-(4-fluorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide
CID 108766099
2-cyclohexyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide
CID 108766079

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide (CID 108766143) is (E)-3-(3,4-dichlorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide is CN1CCN(C(=O)c2ccc3nc(NC(=O)/C=C/c4ccc(Cl)c(Cl)c4)sc3c2)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide?
The InChIKey is DWMPUAXTCMDGFJ-XVNBXDOJSA-N. The full InChI is InChI=1S/C22H20Cl2N4O2S/c1-27-8-10-28(11-9-27)21(30)15-4-6-18-19(13-15)31-22(25-18)26-20(29)7-3-14-2-5-16(23)17(24)12-14/h2-7,12-13H,8-11H2,1H3,(H,25,26,29)/b7-3+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide has a molecular weight of 475.40 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 108766143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).