N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-methylsulfonylbenzamide

C20H22N2O5S2 — CID 16799622

IUPACN-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-methylsulfonylbenzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccccc2S(C)(=O)=O)sc2cc(OC)ccc21
InChIInChI=1S/C20H22N2O5S2/c1-4-27-12-11-22-16-10-9-14(26-2)13-17(16)28-20(22)21-19(23)15-7-5-6-8-18(15)29(3,24)25/h5-10,13H,4,11-12H2,1-3H3/b21-20-
InChIKeyPVGCPMHLLNNBKC-MRCUWXFGSA-N
MW434.54 g/mol
LogP2.89
Rot. Bonds7

About N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-methylsulfonylbenzamide

N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-methylsulfonylbenzamide (PubChem CID 16799622) has the molecular formula C20H22N2O5S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-methylsulfonylbenzamide
PubChem CID16799622
Molecular FormulaC20H22N2O5S2
Molecular Weight434.54 g/mol
Exact Mass434.10
IUPAC NameN-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-methylsulfonylbenzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccccc2S(C)(=O)=O)sc2cc(OC)ccc21
InChIInChI=1S/C20H22N2O5S2/c1-4-27-12-11-22-16-10-9-14(26-2)13-17(16)28-20(22)21-19(23)15-7-5-6-8-18(15)29(3,24)25/h5-10,13H,4,11-12H2,1-3H3/b21-20-
InChIKeyPVGCPMHLLNNBKC-MRCUWXFGSA-N
XLogP2.89
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methoxybenzamide
CID 4105205
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide
CID 43937513
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide
CID 4106626
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]propanamide
CID 5154082
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide
CID 16848956
2-chloro-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 4146349
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 5108762
N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide
CID 3560514
methyl 3-(2-ethoxyethyl)-2-(2-methoxycarbonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 43937386
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide
CID 5068202
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-(3-methoxyphenoxy)acetamide
CID 43937490
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-methoxynaphthalene-2-carboxamide
CID 4247487

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-methylsulfonylbenzamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-methylsulfonylbenzamide (CID 16799622) is N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-methylsulfonylbenzamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-methylsulfonylbenzamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-methylsulfonylbenzamide is CCOCCn1/c(=N/C(=O)c2ccccc2S(C)(=O)=O)sc2cc(OC)ccc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-methylsulfonylbenzamide?
The InChIKey is PVGCPMHLLNNBKC-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H22N2O5S2/c1-4-27-12-11-22-16-10-9-14(26-2)13-17(16)28-20(22)21-19(23)15-7-5-6-8-18(15)29(3,24)25/h5-10,13H,4,11-12H2,1-3H3/b21-20-.
What are the key properties of N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-methylsulfonylbenzamide?
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-methylsulfonylbenzamide has a molecular weight of 434.54 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-methylsulfonylbenzamide is sourced from PubChem (CID 16799622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).