2-(2,5-dioxopyrrolidin-1-yl)-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)acetamide

C18H15N3O3S — CID 5066685

IUPAC2-(2,5-dioxopyrrolidin-1-yl)-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)acetamide
SMILESCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2ccc3ccccc3c21
InChIInChI=1S/C18H15N3O3S/c1-20-17-12-5-3-2-4-11(12)6-7-13(17)25-18(20)19-14(22)10-21-15(23)8-9-16(21)24/h2-7H,8-10H2,1H3/b19-18-
InChIKeyUQBFWJJHSGLYKK-HNENSFHCSA-N
MW353.40 g/mol
LogP1.97
Rot. Bonds2

About 2-(2,5-dioxopyrrolidin-1-yl)-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)acetamide

2-(2,5-dioxopyrrolidin-1-yl)-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)acetamide (PubChem CID 5066685) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrolidin-1-yl)-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(2,5-dioxopyrrolidin-1-yl)-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)acetamide
PubChem CID5066685
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name2-(2,5-dioxopyrrolidin-1-yl)-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)acetamide
SMILESCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2ccc3ccccc3c21
InChIInChI=1S/C18H15N3O3S/c1-20-17-12-5-3-2-4-11(12)6-7-13(17)25-18(20)19-14(22)10-21-15(23)8-9-16(21)24/h2-7H,8-10H2,1H3/b19-18-
InChIKeyUQBFWJJHSGLYKK-HNENSFHCSA-N
XLogP1.97
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 51.97
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-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 4626475
3-(benzenesulfonyl)-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)propanamide
CID 7153851
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 2151150
5-bromo-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 3469949
N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 4670195
4-(4-chlorophenyl)sulfonyl-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butanamide
CID 25407615
N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 4111203
3,4,5-triethoxy-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide
CID 5016322
N-(7-chloro-4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 7590268
N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 41203282
N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 4102055
3-ethylsulfonyl-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide
CID 40697546

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)acetamide (CID 5066685) is 2-(2,5-dioxopyrrolidin-1-yl)-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-(2,5-dioxopyrrolidin-1-yl)-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-(2,5-dioxopyrrolidin-1-yl)-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)acetamide is Cn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2ccc3ccccc3c21.
What is the InChIKey of 2-(2,5-dioxopyrrolidin-1-yl)-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)acetamide?
The InChIKey is UQBFWJJHSGLYKK-HNENSFHCSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-20-17-12-5-3-2-4-11(12)6-7-13(17)25-18(20)19-14(22)10-21-15(23)8-9-16(21)24/h2-7H,8-10H2,1H3/b19-18-.
What are the key properties of 2-(2,5-dioxopyrrolidin-1-yl)-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)acetamide?
2-(2,5-dioxopyrrolidin-1-yl)-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)acetamide has a molecular weight of 353.40 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrolidin-1-yl)-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 5066685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).