N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide

C20H19F2N3O4S2 — CID 4189274

IUPACN-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide
SMILESCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C20H19F2N3O4S2/c1-2-25-18-16(22)11-14(21)12-17(18)30-20(25)23-19(26)13-3-5-15(6-4-13)31(27,28)24-7-9-29-10-8-24/h3-6,11-12H,2,7-10H2,1H3/b23-20-
InChIKeyNBSQAQNLRXLUAM-ATJXCDBQSA-N
MW467.52 g/mol
LogP2.76
Rot. Bonds4

About N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide

N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide (PubChem CID 4189274) has the molecular formula C20H19F2N3O4S2 and a molecular weight of 467.52 g/mol. Its IUPAC name is N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide
PubChem CID4189274
Molecular FormulaC20H19F2N3O4S2
Molecular Weight467.52 g/mol
Exact Mass467.08
IUPAC NameN-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide
SMILESCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C20H19F2N3O4S2/c1-2-25-18-16(22)11-14(21)12-17(18)30-20(25)23-19(26)13-3-5-15(6-4-13)31(27,28)24-7-9-29-10-8-24/h3-6,11-12H,2,7-10H2,1H3/b23-20-
InChIKeyNBSQAQNLRXLUAM-ATJXCDBQSA-N
XLogP2.76
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[4,6-difluoro-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4601448
N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4119245
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 42126702
4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41136586
4-(diethylsulfamoyl)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 5112689
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide
CID 2152586
4-cyano-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 2151067
N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide
CID 43984733
N-(4,6-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide
CID 2159279
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 3475777
N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 4649640
ethyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41166262

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide (CID 4189274) is N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide is CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc(F)cc(F)c21.
What is the InChIKey of N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide?
The InChIKey is NBSQAQNLRXLUAM-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H19F2N3O4S2/c1-2-25-18-16(22)11-14(21)12-17(18)30-20(25)23-19(26)13-3-5-15(6-4-13)31(27,28)24-7-9-29-10-8-24/h3-6,11-12H,2,7-10H2,1H3/b23-20-.
What are the key properties of N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide?
N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide has a molecular weight of 467.52 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 4189274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).