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

C14H11F2N3O3S — CID 2151150

IUPACN-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
SMILESCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc(F)cc(F)c21
InChIInChI=1S/C14H11F2N3O3S/c1-18-13-8(16)4-7(15)5-9(13)23-14(18)17-10(20)6-19-11(21)2-3-12(19)22/h4-5H,2-3,6H2,1H3/b17-14-
InChIKeyVTBAOOXSDIYOKR-VKAVYKQESA-N
MW339.32 g/mol
LogP1.09
Rot. Bonds2

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

N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide (PubChem CID 2151150) has the molecular formula C14H11F2N3O3S and a molecular weight of 339.32 g/mol. Its IUPAC name is N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide.

Molecular Properties

Compound NameN-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
PubChem CID2151150
Molecular FormulaC14H11F2N3O3S
Molecular Weight339.32 g/mol
Exact Mass339.05
IUPAC NameN-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
SMILESCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc(F)cc(F)c21
InChIInChI=1S/C14H11F2N3O3S/c1-18-13-8(16)4-7(15)5-9(13)23-14(18)17-10(20)6-19-11(21)2-3-12(19)22/h4-5H,2-3,6H2,1H3/b17-14-
InChIKeyVTBAOOXSDIYOKR-VKAVYKQESA-N
XLogP1.09
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 51.09
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-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)pentanamide
CID 2151120
N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 4626475
2-(2,5-dioxopyrrolidin-1-yl)-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)acetamide
CID 5066685
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2151023
N-(7-chloro-4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 7590268
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 5083424
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3,4-dimethylbenzamide
CID 40885597
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 2159195
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2,5-dimethylbenzamide
CID 40885678
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 7152717
(Z)-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 40885580
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 2151033

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
The IUPAC name of N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide (CID 2151150) is N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide.
What is the SMILES notation for N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
The canonical SMILES for N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide is Cn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc(F)cc(F)c21.
What is the InChIKey of N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
The InChIKey is VTBAOOXSDIYOKR-VKAVYKQESA-N. The full InChI is InChI=1S/C14H11F2N3O3S/c1-18-13-8(16)4-7(15)5-9(13)23-14(18)17-10(20)6-19-11(21)2-3-12(19)22/h4-5H,2-3,6H2,1H3/b17-14-.
What are the key properties of N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide has a molecular weight of 339.32 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide is sourced from PubChem (CID 2151150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).