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

C22H26N2O4S — CID 16848926

IUPACN-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide
SMILESCCOCCn1/c(=N/C(=O)c2cc(OC)ccc2OC)sc2c(C)cc(C)cc21
InChIInChI=1S/C22H26N2O4S/c1-6-28-10-9-24-18-12-14(2)11-15(3)20(18)29-22(24)23-21(25)17-13-16(26-4)7-8-19(17)27-5/h7-8,11-13H,6,9-10H2,1-5H3/b23-22-
InChIKeyRQCHTRMFDJMRDP-FCQUAONHSA-N
MW414.53 g/mol
LogP4.11
Rot. Bonds7

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

N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide (PubChem CID 16848926) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide
PubChem CID16848926
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC NameN-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide
SMILESCCOCCn1/c(=N/C(=O)c2cc(OC)ccc2OC)sc2c(C)cc(C)cc21
InChIInChI=1S/C22H26N2O4S/c1-6-28-10-9-24-18-12-14(2)11-15(3)20(18)29-22(24)23-21(25)17-13-16(26-4)7-8-19(17)27-5/h7-8,11-13H,6,9-10H2,1-5H3/b23-22-
InChIKeyRQCHTRMFDJMRDP-FCQUAONHSA-N
XLogP4.11
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-2,5-dimethoxybenzamide
CID 16848920
N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dimethoxybenzamide
CID 16848931
2-chloro-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41202345
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide
CID 16848956
N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-propan-2-yloxybenzamide
CID 41203294
N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 25408250
N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 42523396
N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)-2,5-dimethoxybenzamide
CID 16849030
2-(4-chlorophenoxy)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide
CID 41202829
5-chloro-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methoxybenzamide
CID 43937272
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methoxybenzamide
CID 4105205
N-[3-(2-ethoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-2,4-dimethylbenzamide
CID 41203555

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide (CID 16848926) is N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide is CCOCCn1/c(=N/C(=O)c2cc(OC)ccc2OC)sc2c(C)cc(C)cc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide?
The InChIKey is RQCHTRMFDJMRDP-FCQUAONHSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-6-28-10-9-24-18-12-14(2)11-15(3)20(18)29-22(24)23-21(25)17-13-16(26-4)7-8-19(17)27-5/h7-8,11-13H,6,9-10H2,1-5H3/b23-22-.
What are the key properties of N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide?
N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide has a molecular weight of 414.53 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide is sourced from PubChem (CID 16848926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).