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

C19H18F2N2O4S2 — CID 4095095

IUPACN-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2,6-difluorobenzamide
SMILESCCOCCn1/c(=N/C(=O)c2c(F)cccc2F)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C19H18F2N2O4S2/c1-3-27-10-9-23-15-8-7-12(29(2,25)26)11-16(15)28-19(23)22-18(24)17-13(20)5-4-6-14(17)21/h4-8,11H,3,9-10H2,1-2H3/b22-19-
InChIKeySUHQZEDHOGTGEO-QOCHGBHMSA-N
MW440.49 g/mol
LogP3.16
Rot. Bonds6

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

N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2,6-difluorobenzamide (PubChem CID 4095095) has the molecular formula C19H18F2N2O4S2 and a molecular weight of 440.49 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2,6-difluorobenzamide
PubChem CID4095095
Molecular FormulaC19H18F2N2O4S2
Molecular Weight440.49 g/mol
Exact Mass440.07
IUPAC NameN-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2,6-difluorobenzamide
SMILESCCOCCn1/c(=N/C(=O)c2c(F)cccc2F)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C19H18F2N2O4S2/c1-3-27-10-9-23-15-8-7-12(29(2,25)26)11-16(15)28-19(23)22-18(24)17-13(20)5-4-6-14(17)21/h4-8,11H,3,9-10H2,1-2H3/b22-19-
InChIKeySUHQZEDHOGTGEO-QOCHGBHMSA-N
XLogP3.16
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.16
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

2,6-difluoro-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4127507
N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide
CID 3560514
2,6-difluoro-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 7540877
ethyl 2-[2-(2,6-difluorobenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 5084717
(NZ)-N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937019
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide
CID 7523844
2,4-difluoro-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 43938073
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide
CID 3511349
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
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-fluorobenzamide
CID 4178229
methyl 2-(2,6-dimethoxybenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4060413

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2,6-difluorobenzamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2,6-difluorobenzamide (CID 4095095) is N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2,6-difluorobenzamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2,6-difluorobenzamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2,6-difluorobenzamide is CCOCCn1/c(=N/C(=O)c2c(F)cccc2F)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2,6-difluorobenzamide?
The InChIKey is SUHQZEDHOGTGEO-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H18F2N2O4S2/c1-3-27-10-9-23-15-8-7-12(29(2,25)26)11-16(15)28-19(23)22-18(24)17-13(20)5-4-6-14(17)21/h4-8,11H,3,9-10H2,1-2H3/b22-19-.
What are the key properties of N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2,6-difluorobenzamide?
N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2,6-difluorobenzamide has a molecular weight of 440.49 g/mol, XLogP of 3.16, 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)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2,6-difluorobenzamide is sourced from PubChem (CID 4095095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).