4-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide

C20H15F2N3O3S — CID 2151081

IUPAC4-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C20H15F2N3O3S/c1-2-24-18-14(22)9-12(21)10-15(18)29-20(24)23-19(28)11-3-5-13(6-4-11)25-16(26)7-8-17(25)27/h3-6,9-10H,2,7-8H2,1H3/b23-20-
InChIKeyRXAWDYDRNLTAEL-ATJXCDBQSA-N
MW415.42 g/mol
LogP3.40
Rot. Bonds3

About 4-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide

4-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 2151081) has the molecular formula C20H15F2N3O3S and a molecular weight of 415.42 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID2151081
Molecular FormulaC20H15F2N3O3S
Molecular Weight415.42 g/mol
Exact Mass415.08
IUPAC Name4-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C20H15F2N3O3S/c1-2-24-18-14(22)9-12(21)10-15(18)29-20(24)23-19(28)11-3-5-13(6-4-11)25-16(26)7-8-17(25)27/h3-6,9-10H,2,7-8H2,1H3/b23-20-
InChIKeyRXAWDYDRNLTAEL-ATJXCDBQSA-N
XLogP3.40
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-pentyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
CID 155569209
(E)-N-(6-fluoro-3-methylbenzo[d]thiazol-2(3H)-ylidene)-4-(pyrrolidin-1-ylsulfonyl)benzamide
CID 3414203
N-(3-pentyl-1,3-benzothiazol-2-ylidene)-4-(trifluoromethyl)benzamide
CID 155553908
(Z)-4-fluoro-N-(3-methylbenzo[d]thiazol-2(3H)-ylidene)benzamide
CID 741411
(E)-N-(3-ethyl-6-fluorobenzo[d]thiazol-2(3H)-ylidene)-2-fluorobenzamide
CID 2104918
4-cyano-N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 2151069
(Z)-2-(1,3-dioxoisoindolin-2-yl)-N-(3-ethyl-4-fluorobenzo[d]thiazol-2(3H)-ylidene)acetamide
CID 2151096
(Z)-N-(4,6-difluoro-3-methylbenzo[d]thiazol-2(3H)-ylidene)-2-phenylacetamide
CID 2151168
(E)-3-fluoro-N-(3-methylbenzo[d]thiazol-2(3H)-ylidene)benzamide
CID 2318922
4-(dimethylsulfamoyl)-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 3305271
(E)-4-(N,N-diallylsulfamoyl)-N-(6-fluoro-3-methylbenzo[d]thiazol-2(3H)-ylidene)benzamide
CID 3470189
(Z)-N-(6-acetamido-3-(prop-2-yn-1-yl)benzo[d]thiazol-2(3H)-ylidene)-3-fluorobenzamide
CID 4112962

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide (CID 2151081) is 4-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide is CCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2cc(F)cc(F)c21.
What is the InChIKey of 4-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is RXAWDYDRNLTAEL-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H15F2N3O3S/c1-2-24-18-14(22)9-12(21)10-15(18)29-20(24)23-19(28)11-3-5-13(6-4-11)25-16(26)7-8-17(25)27/h3-6,9-10H,2,7-8H2,1H3/b23-20-.
What are the key properties of 4-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide?
4-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 415.42 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 2151081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).