N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide

C19H20N2O4S2 — CID 7523844

IUPACN-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2ccccc21
InChIInChI=1S/C19H20N2O4S2/c1-3-25-13-12-21-16-6-4-5-7-17(16)26-19(21)20-18(22)14-8-10-15(11-9-14)27(2,23)24/h4-11H,3,12-13H2,1-2H3/b20-19-
InChIKeyVFXOJKBZSJLCGS-VXPUYCOJSA-N
MW404.51 g/mol
LogP2.88
Rot. Bonds6

About N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide

N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide (PubChem CID 7523844) has the molecular formula C19H20N2O4S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide
PubChem CID7523844
Molecular FormulaC19H20N2O4S2
Molecular Weight404.51 g/mol
Exact Mass404.09
IUPAC NameN-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2ccccc21
InChIInChI=1S/C19H20N2O4S2/c1-3-25-13-12-21-16-6-4-5-7-17(16)26-19(21)20-18(22)14-8-10-15(11-9-14)27(2,23)24/h4-11H,3,12-13H2,1-2H3/b20-19-
InChIKeyVFXOJKBZSJLCGS-VXPUYCOJSA-N
XLogP2.88
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.88
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-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 41187781
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide
CID 5100755
N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide
CID 3560514
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-ethylsulfonylbenzamide
CID 42524603
N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2,6-difluorobenzamide
CID 4095095
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide
CID 43937225
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 3511357
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide
CID 4577895
N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide
CID 41149172
4-[butyl(methyl)sulfamoyl]-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3349276
4-butoxy-N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide
CID 5235836
2,5-dichloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide
CID 4103243

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide (CID 7523844) is N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide is CCOCCn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2ccccc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide?
The InChIKey is VFXOJKBZSJLCGS-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H20N2O4S2/c1-3-25-13-12-21-16-6-4-5-7-17(16)26-19(21)20-18(22)14-8-10-15(11-9-14)27(2,23)24/h4-11H,3,12-13H2,1-2H3/b20-19-.
What are the key properties of N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide?
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide has a molecular weight of 404.51 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide is sourced from PubChem (CID 7523844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).