3-(2-chlorophenyl)-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide

C22H23ClN2O3S — CID 3293378

IUPAC3-(2-chlorophenyl)-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide
SMILESCCOCCn1/c(=N/C(=O)C=Cc2ccccc2Cl)sc2cc(OCC)ccc21
InChIInChI=1S/C22H23ClN2O3S/c1-3-27-14-13-25-19-11-10-17(28-4-2)15-20(19)29-22(25)24-21(26)12-9-16-7-5-6-8-18(16)23/h5-12,15H,3-4,13-14H2,1-2H3/b12-9?,24-22-
InChIKeyARVOKYGMJLYZMZ-XQSVVMJISA-N
MW430.96 g/mol
LogP4.93
Rot. Bonds8

About 3-(2-chlorophenyl)-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide

3-(2-chlorophenyl)-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide (PubChem CID 3293378) has the molecular formula C22H23ClN2O3S and a molecular weight of 430.96 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide
PubChem CID3293378
Molecular FormulaC22H23ClN2O3S
Molecular Weight430.96 g/mol
Exact Mass430.11
IUPAC Name3-(2-chlorophenyl)-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide
SMILESCCOCCn1/c(=N/C(=O)C=Cc2ccccc2Cl)sc2cc(OCC)ccc21
InChIInChI=1S/C22H23ClN2O3S/c1-3-27-14-13-25-19-11-10-17(28-4-2)15-20(19)29-22(25)24-21(26)12-9-16-7-5-6-8-18(16)23/h5-12,15H,3-4,13-14H2,1-2H3/b12-9?,24-22-
InChIKeyARVOKYGMJLYZMZ-XQSVVMJISA-N
XLogP4.93
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(2-chlorophenyl)prop-2-enamide
CID 40999116
3-(2-chlorophenyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]prop-2-enamide
CID 4051535
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide
CID 5068215
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide
CID 3450724
N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide
CID 4071406
3-(2-chlorophenyl)-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 4655146
3-(2-chlorophenyl)-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 74909076
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide
CID 4085221
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methoxybenzamide
CID 4105205
2-chloro-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984447
(E)-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 2329553
ethyl 2-[6-bromo-2-[3-(2-chlorophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 4078632

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide (CID 3293378) is 3-(2-chlorophenyl)-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide is CCOCCn1/c(=N/C(=O)C=Cc2ccccc2Cl)sc2cc(OCC)ccc21.
What is the InChIKey of 3-(2-chlorophenyl)-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide?
The InChIKey is ARVOKYGMJLYZMZ-XQSVVMJISA-N. The full InChI is InChI=1S/C22H23ClN2O3S/c1-3-27-14-13-25-19-11-10-17(28-4-2)15-20(19)29-22(25)24-21(26)12-9-16-7-5-6-8-18(16)23/h5-12,15H,3-4,13-14H2,1-2H3/b12-9?,24-22-.
What are the key properties of 3-(2-chlorophenyl)-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide?
3-(2-chlorophenyl)-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide has a molecular weight of 430.96 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide is sourced from PubChem (CID 3293378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).