N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide

C24H28FN3O4S2 — CID 5152089

IUPACN-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2cc(F)ccc21
InChIInChI=1S/C24H28FN3O4S2/c1-3-32-15-14-28-21-9-6-19(25)16-22(21)33-24(28)26-23(29)18-4-7-20(8-5-18)34(30,31)27-12-10-17(2)11-13-27/h4-9,16-17H,3,10-15H2,1-2H3/b26-24-
InChIKeyQCHBVAFFQZSLPR-LCUIJRPUSA-N
MW505.64 g/mol
LogP4.04
Rot. Bonds7

About N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide

N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 5152089) has the molecular formula C24H28FN3O4S2 and a molecular weight of 505.64 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID5152089
Molecular FormulaC24H28FN3O4S2
Molecular Weight505.64 g/mol
Exact Mass505.15
IUPAC NameN-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2cc(F)ccc21
InChIInChI=1S/C24H28FN3O4S2/c1-3-32-15-14-28-21-9-6-19(25)16-22(21)33-24(28)26-23(29)18-4-7-20(8-5-18)34(30,31)27-12-10-17(2)11-13-27/h4-9,16-17H,3,10-15H2,1-2H3/b26-24-
InChIKeyQCHBVAFFQZSLPR-LCUIJRPUSA-N
XLogP4.04
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.04
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-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4117579
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide
CID 41187871
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 3489931
methyl 3-(2-ethoxyethyl)-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4050787
N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-piperidin-1-ylsulfonylbenzamide
CID 4257717
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide
CID 4170024
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 42126697
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 2152690
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 41187781
4-(azepan-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41102179
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-morpholin-4-ylsulfonylbenzamide
CID 4163440
N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4119245

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide (CID 5152089) is N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide is CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2cc(F)ccc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is QCHBVAFFQZSLPR-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H28FN3O4S2/c1-3-32-15-14-28-21-9-6-19(25)16-22(21)33-24(28)26-23(29)18-4-7-20(8-5-18)34(30,31)27-12-10-17(2)11-13-27/h4-9,16-17H,3,10-15H2,1-2H3/b26-24-.
What are the key properties of N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide?
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 505.64 g/mol, XLogP of 4.04, 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)-6-fluoro-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 5152089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).