N-(4,7-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-ethoxyphenyl)acetamide

C20H18Cl2N2O2S — CID 30715588

IUPACN-(4,7-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-ethoxyphenyl)acetamide
SMILESC=CCn1/c(=N/C(=O)Cc2ccc(OCC)cc2)sc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C20H18Cl2N2O2S/c1-3-11-24-18-15(21)9-10-16(22)19(18)27-20(24)23-17(25)12-13-5-7-14(8-6-13)26-4-2/h3,5-10H,1,4,11-12H2,2H3/b23-20-
InChIKeyCMNBSPWHSDEMOT-ATJXCDBQSA-N
MW421.35 g/mol
LogP5.26
Rot. Bonds6

About N-(4,7-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-ethoxyphenyl)acetamide

N-(4,7-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-ethoxyphenyl)acetamide (PubChem CID 30715588) has the molecular formula C20H18Cl2N2O2S and a molecular weight of 421.35 g/mol. Its IUPAC name is N-(4,7-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-(4,7-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-ethoxyphenyl)acetamide
PubChem CID30715588
Molecular FormulaC20H18Cl2N2O2S
Molecular Weight421.35 g/mol
Exact Mass420.05
IUPAC NameN-(4,7-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-ethoxyphenyl)acetamide
SMILESC=CCn1/c(=N/C(=O)Cc2ccc(OCC)cc2)sc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C20H18Cl2N2O2S/c1-3-11-24-18-15(21)9-10-16(22)19(18)27-20(24)23-17(25)12-13-5-7-14(8-6-13)26-4-2/h3,5-10H,1,4,11-12H2,2H3/b23-20-
InChIKeyCMNBSPWHSDEMOT-ATJXCDBQSA-N
XLogP5.26
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.35
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16912280
N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
CID 42524758
2-(3,4-dimethylphenyl)-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43944809
N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-ethylsulfonylphenyl)acetamide
CID 41126906
2-(3,4-dimethoxyphenyl)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16912797
N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide
CID 42524763
2-(4-chlorophenoxy)-N-(4-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43943994
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-ethoxyphenyl)acetamide
CID 40700401
N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide
CID 43944046
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-ethoxybenzamide
CID 4613615
N,N'-bis(4,5-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)decanediamide
CID 43944756
N,N'-bis(4-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)decanediamide
CID 43944761

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-ethoxyphenyl)acetamide?
The IUPAC name of N-(4,7-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-ethoxyphenyl)acetamide (CID 30715588) is N-(4,7-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for N-(4,7-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-ethoxyphenyl)acetamide?
The canonical SMILES for N-(4,7-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-ethoxyphenyl)acetamide is C=CCn1/c(=N/C(=O)Cc2ccc(OCC)cc2)sc2c(Cl)ccc(Cl)c21.
What is the InChIKey of N-(4,7-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-ethoxyphenyl)acetamide?
The InChIKey is CMNBSPWHSDEMOT-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H18Cl2N2O2S/c1-3-11-24-18-15(21)9-10-16(22)19(18)27-20(24)23-17(25)12-13-5-7-14(8-6-13)26-4-2/h3,5-10H,1,4,11-12H2,2H3/b23-20-.
What are the key properties of N-(4,7-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-ethoxyphenyl)acetamide?
N-(4,7-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-ethoxyphenyl)acetamide has a molecular weight of 421.35 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 30715588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).