4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)benzamide

C22H24FN3O4S2 — CID 3475777

IUPAC4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)sc2cccc(F)c21
InChIInChI=1S/C22H24FN3O4S2/c1-4-26-20-18(23)6-5-7-19(20)31-22(26)24-21(27)16-8-10-17(11-9-16)32(28,29)25-12-14(2)30-15(3)13-25/h5-11,14-15H,4,12-13H2,1-3H3/b24-22-
InChIKeyUHVVMGZESNBYHQ-GYHWCHFESA-N
MW477.58 g/mol
LogP3.40
Rot. Bonds4

About 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)benzamide

4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 3475777) has the molecular formula C22H24FN3O4S2 and a molecular weight of 477.58 g/mol. Its IUPAC name is 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID3475777
Molecular FormulaC22H24FN3O4S2
Molecular Weight477.58 g/mol
Exact Mass477.12
IUPAC Name4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)sc2cccc(F)c21
InChIInChI=1S/C22H24FN3O4S2/c1-4-26-20-18(23)6-5-7-19(20)31-22(26)24-21(27)16-8-10-17(11-9-16)32(28,29)25-12-14(2)30-15(3)13-25/h5-11,14-15H,4,12-13H2,1-3H3/b24-22-
InChIKeyUHVVMGZESNBYHQ-GYHWCHFESA-N
XLogP3.40
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 42126702
N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 4649640
methyl 2-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 43942032
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)benzamide
CID 41049583
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 27604137
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 18560808
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984880
4-(azepan-1-ylsulfonyl)-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4612440
N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4119245
N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide
CID 4189274
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide
CID 41187871
4-[bis(2-methoxyethyl)sulfamoyl]-N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 2159212

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)benzamide (CID 3475777) is 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)benzamide is CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)sc2cccc(F)c21.
What is the InChIKey of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is UHVVMGZESNBYHQ-GYHWCHFESA-N. The full InChI is InChI=1S/C22H24FN3O4S2/c1-4-26-20-18(23)6-5-7-19(20)31-22(26)24-21(27)16-8-10-17(11-9-16)32(28,29)25-12-14(2)30-15(3)13-25/h5-11,14-15H,4,12-13H2,1-3H3/b24-22-.
What are the key properties of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)benzamide?
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 477.58 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 3475777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).