2-(4-chlorophenoxy)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide

C21H23ClN2O3S — CID 41202829

IUPAC2-(4-chlorophenoxy)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide
SMILESCCOCCn1/c(=N/C(=O)COc2ccc(Cl)cc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C21H23ClN2O3S/c1-4-26-10-9-24-18-12-14(2)11-15(3)20(18)28-21(24)23-19(25)13-27-17-7-5-16(22)6-8-17/h5-8,11-12H,4,9-10,13H2,1-3H3/b23-21-
InChIKeyCXYJTWUMSJKPNV-LNVKXUELSA-N
MW418.95 g/mol
LogP4.52
Rot. Bonds7

About 2-(4-chlorophenoxy)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide

2-(4-chlorophenoxy)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide (PubChem CID 41202829) has the molecular formula C21H23ClN2O3S and a molecular weight of 418.95 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide
PubChem CID41202829
Molecular FormulaC21H23ClN2O3S
Molecular Weight418.95 g/mol
Exact Mass418.11
IUPAC Name2-(4-chlorophenoxy)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide
SMILESCCOCCn1/c(=N/C(=O)COc2ccc(Cl)cc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C21H23ClN2O3S/c1-4-26-10-9-24-18-12-14(2)11-15(3)20(18)28-21(24)23-19(25)13-27-17-7-5-16(22)6-8-17/h5-8,11-12H,4,9-10,13H2,1-3H3/b23-21-
InChIKeyCXYJTWUMSJKPNV-LNVKXUELSA-N
XLogP4.52
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 25408250
2-(4-chlorophenoxy)-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 41202828
2-chloro-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41202345
N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-propan-2-yloxybenzamide
CID 41203294
3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
CID 42387912
2-(4-chlorophenoxy)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide
CID 40697668
2-(2,4-dichlorophenoxy)-N-[3-(2-ethoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide
CID 41202941
N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide
CID 16848926
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylphenoxy)acetamide
CID 43937492
methyl 2-[5,7-dimethyl-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153832
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-(3-methoxyphenoxy)acetamide
CID 43937490
4-benzylsulfanyl-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]butanamide
CID 121055339

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide (CID 41202829) is 2-(4-chlorophenoxy)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide is CCOCCn1/c(=N/C(=O)COc2ccc(Cl)cc2)sc2c(C)cc(C)cc21.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide?
The InChIKey is CXYJTWUMSJKPNV-LNVKXUELSA-N. The full InChI is InChI=1S/C21H23ClN2O3S/c1-4-26-10-9-24-18-12-14(2)11-15(3)20(18)28-21(24)23-19(25)13-27-17-7-5-16(22)6-8-17/h5-8,11-12H,4,9-10,13H2,1-3H3/b23-21-.
What are the key properties of 2-(4-chlorophenoxy)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide?
2-(4-chlorophenoxy)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide has a molecular weight of 418.95 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide is sourced from PubChem (CID 41202829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).