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

C23H28N2O3S — CID 41203294

IUPACN-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-propan-2-yloxybenzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(OC(C)C)cc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C23H28N2O3S/c1-6-27-12-11-25-20-14-16(4)13-17(5)21(20)29-23(25)24-22(26)18-7-9-19(10-8-18)28-15(2)3/h7-10,13-15H,6,11-12H2,1-5H3/b24-23-
InChIKeyVWDYXIWYDZEZTE-VHXPQNKSSA-N
MW412.56 g/mol
LogP4.88
Rot. Bonds7

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

N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-propan-2-yloxybenzamide (PubChem CID 41203294) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-propan-2-yloxybenzamide
PubChem CID41203294
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC NameN-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-propan-2-yloxybenzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(OC(C)C)cc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C23H28N2O3S/c1-6-27-12-11-25-20-14-16(4)13-17(5)21(20)29-23(25)24-22(26)18-7-9-19(10-8-18)28-15(2)3/h7-10,13-15H,6,11-12H2,1-5H3/b24-23-
InChIKeyVWDYXIWYDZEZTE-VHXPQNKSSA-N
XLogP4.88
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.88
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

4-[bis(2-methoxyethyl)sulfamoyl]-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 43939489
4-[cyclopropyl(methyl)sulfamoyl]-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41364152
N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide
CID 16848926
2-chloro-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41202345
ethyl 2-[2-(4-ethoxybenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41204296
2-(4-chlorophenoxy)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide
CID 41202829
N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 25408250
N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide
CID 41149172
4-(diethylsulfamoyl)-N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 40886331
3-butoxy-N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 40888260
4-acetyl-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide
CID 4142606
4-cyano-N-(5,7-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41136763

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-propan-2-yloxybenzamide (CID 41203294) is N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-propan-2-yloxybenzamide is CCOCCn1/c(=N/C(=O)c2ccc(OC(C)C)cc2)sc2c(C)cc(C)cc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-propan-2-yloxybenzamide?
The InChIKey is VWDYXIWYDZEZTE-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-6-27-12-11-25-20-14-16(4)13-17(5)21(20)29-23(25)24-22(26)18-7-9-19(10-8-18)28-15(2)3/h7-10,13-15H,6,11-12H2,1-5H3/b24-23-.
What are the key properties of N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-propan-2-yloxybenzamide?
N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-propan-2-yloxybenzamide has a molecular weight of 412.56 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 41203294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).