N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide

C21H24N2O6S2 — CID 3560514

IUPACN-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide
SMILESCCOCCn1/c(=N/C(=O)c2cc(OC)cc(OC)c2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C21H24N2O6S2/c1-5-29-9-8-23-18-7-6-17(31(4,25)26)13-19(18)30-21(23)22-20(24)14-10-15(27-2)12-16(11-14)28-3/h6-7,10-13H,5,8-9H2,1-4H3/b22-21-
InChIKeyAAEJZWWKWBALHB-DQRAZIAOSA-N
MW464.57 g/mol
LogP2.90
Rot. Bonds8

About N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide

N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide (PubChem CID 3560514) has the molecular formula C21H24N2O6S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide
PubChem CID3560514
Molecular FormulaC21H24N2O6S2
Molecular Weight464.57 g/mol
Exact Mass464.11
IUPAC NameN-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide
SMILESCCOCCn1/c(=N/C(=O)c2cc(OC)cc(OC)c2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C21H24N2O6S2/c1-5-29-9-8-23-18-7-6-17(31(4,25)26)13-19(18)30-21(23)22-20(24)14-10-15(27-2)12-16(11-14)28-3/h6-7,10-13H,5,8-9H2,1-4H3/b22-21-
InChIKeyAAEJZWWKWBALHB-DQRAZIAOSA-N
XLogP2.90
TPSA96.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide
CID 4072917
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide
CID 5100755
3,5-dimethoxy-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43983558
N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2,6-difluorobenzamide
CID 4095095
ethyl 3-[2-(3,5-dimethoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983560
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide
CID 7523844
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-methylsulfonylbenzamide
CID 16799622
N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide
CID 16913006
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-ethylsulfonylbenzamide
CID 42524603
3-methoxy-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41125506
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide
CID 16848956

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide (CID 3560514) is N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide is CCOCCn1/c(=N/C(=O)c2cc(OC)cc(OC)c2)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide?
The InChIKey is AAEJZWWKWBALHB-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H24N2O6S2/c1-5-29-9-8-23-18-7-6-17(31(4,25)26)13-19(18)30-21(23)22-20(24)14-10-15(27-2)12-16(11-14)28-3/h6-7,10-13H,5,8-9H2,1-4H3/b22-21-.
What are the key properties of N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide?
N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide has a molecular weight of 464.57 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide is sourced from PubChem (CID 3560514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).