N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide

C21H23FN2O4S2 — CID 41148839

IUPACN-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)C(C)C)cc2)sc2cccc(F)c21
InChIInChI=1S/C21H23FN2O4S2/c1-4-28-13-12-24-19-17(22)6-5-7-18(19)29-21(24)23-20(25)15-8-10-16(11-9-15)30(26,27)14(2)3/h5-11,14H,4,12-13H2,1-3H3/b23-21-
InChIKeyFCGYSLFSTIAURO-LNVKXUELSA-N
MW450.56 g/mol
LogP3.80
Rot. Bonds7

About N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide

N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide (PubChem CID 41148839) has the molecular formula C21H23FN2O4S2 and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide
PubChem CID41148839
Molecular FormulaC21H23FN2O4S2
Molecular Weight450.56 g/mol
Exact Mass450.11
IUPAC NameN-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)C(C)C)cc2)sc2cccc(F)c21
InChIInChI=1S/C21H23FN2O4S2/c1-4-28-13-12-24-19-17(22)6-5-7-18(19)29-21(24)23-20(25)15-8-10-16(11-9-15)30(26,27)14(2)3/h5-11,14H,4,12-13H2,1-3H3/b23-21-
InChIKeyFCGYSLFSTIAURO-LNVKXUELSA-N
XLogP3.80
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.80
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)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide
CID 4069887
ethyl 2-[4-fluoro-2-(4-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41148897
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045406
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-3,4-dimethylbenzamide
CID 4640222
N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide
CID 41149172
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]benzamide
CID 3347992
4-(diethylsulfamoyl)-N-[3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41202390
4-(diethylsulfamoyl)-N-(4-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41149378
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043388
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide
CID 5055627
(NZ)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 16937240
4-(dibutylsulfamoyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]benzamide
CID 3432500

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide (CID 41148839) is N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide is CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)C(C)C)cc2)sc2cccc(F)c21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide?
The InChIKey is FCGYSLFSTIAURO-LNVKXUELSA-N. The full InChI is InChI=1S/C21H23FN2O4S2/c1-4-28-13-12-24-19-17(22)6-5-7-18(19)29-21(24)23-20(25)15-8-10-16(11-9-15)30(26,27)14(2)3/h5-11,14H,4,12-13H2,1-3H3/b23-21-.
What are the key properties of N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide?
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide has a molecular weight of 450.56 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide is sourced from PubChem (CID 41148839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).