(NZ)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide

C18H19FN2O3S2 — CID 16937240

IUPAC(NZ)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
SMILESCCOCCn1/c(=N/S(=O)(=O)c2ccc(C)cc2)sc2cccc(F)c21
InChIInChI=1S/C18H19FN2O3S2/c1-3-24-12-11-21-17-15(19)5-4-6-16(17)25-18(21)20-26(22,23)14-9-7-13(2)8-10-14/h4-10H,3,11-12H2,1-2H3/b20-18-
InChIKeyMNJVBSABNXYPHC-ZZEZOPTASA-N
MW394.49 g/mol
LogP3.48
Rot. Bonds6

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

(NZ)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide (PubChem CID 16937240) has the molecular formula C18H19FN2O3S2 and a molecular weight of 394.49 g/mol. Its IUPAC name is (NZ)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name(NZ)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
PubChem CID16937240
Molecular FormulaC18H19FN2O3S2
Molecular Weight394.49 g/mol
Exact Mass394.08
IUPAC Name(NZ)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
SMILESCCOCCn1/c(=N/S(=O)(=O)c2ccc(C)cc2)sc2cccc(F)c21
InChIInChI=1S/C18H19FN2O3S2/c1-3-24-12-11-21-17-15(19)5-4-6-16(17)25-18(21)20-26(22,23)14-9-7-13(2)8-10-14/h4-10H,3,11-12H2,1-2H3/b20-18-
InChIKeyMNJVBSABNXYPHC-ZZEZOPTASA-N
XLogP3.48
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 40849360
(NZ)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 16937296
(NZ)-N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 16937204
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 42523354
4-chloro-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 40892013
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide
CID 41148839
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 40849548
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-(2,4,6-trimethylphenyl)acetamide
CID 41343045
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide
CID 4069887
N-[3-(2-ethoxyethyl)-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-6-yl]acetamide
CID 40849546
4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]butanamide
CID 25406914
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-3,4-dimethylbenzamide
CID 4640222

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide?
The IUPAC name of (NZ)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide (CID 16937240) is (NZ)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for (NZ)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for (NZ)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide is CCOCCn1/c(=N/S(=O)(=O)c2ccc(C)cc2)sc2cccc(F)c21.
What is the InChIKey of (NZ)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide?
The InChIKey is MNJVBSABNXYPHC-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H19FN2O3S2/c1-3-24-12-11-21-17-15(19)5-4-6-16(17)25-18(21)20-26(22,23)14-9-7-13(2)8-10-14/h4-10H,3,11-12H2,1-2H3/b20-18-.
What are the key properties of (NZ)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide?
(NZ)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide has a molecular weight of 394.49 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 16937240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).