2-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide

C18H19N3O4S — CID 3543180

IUPAC2-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC=CCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc(OCC)ccc21
InChIInChI=1S/C18H19N3O4S/c1-3-9-20-13-6-5-12(25-4-2)10-14(13)26-18(20)19-15(22)11-21-16(23)7-8-17(21)24/h3,5-6,10H,1,4,7-9,11H2,2H3/b19-18-
InChIKeyXDMKPRMIIGOJPX-HNENSFHCSA-N
MW373.43 g/mol
LogP1.86
Rot. Bonds6

About 2-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide

2-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 3543180) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID3543180
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name2-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC=CCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc(OCC)ccc21
InChIInChI=1S/C18H19N3O4S/c1-3-9-20-13-6-5-12(25-4-2)10-14(13)26-18(20)19-15(22)11-21-16(23)7-8-17(21)24/h3,5-6,10H,1,4,7-9,11H2,2H3/b19-18-
InChIKeyXDMKPRMIIGOJPX-HNENSFHCSA-N
XLogP1.86
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7540673
2-(3,4-dimethylphenyl)-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43944809
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide
CID 4559034
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 3351669
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 4159387
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
CID 5049714
4-butoxy-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3645274
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 5081588
4-benzyl-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5091418
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide
CID 3335499
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide
CID 4121901
4-ethoxy-N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4123905

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide (CID 3543180) is 2-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide is C=CCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc(OCC)ccc21.
What is the InChIKey of 2-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is XDMKPRMIIGOJPX-HNENSFHCSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-3-9-20-13-6-5-12(25-4-2)10-14(13)26-18(20)19-15(22)11-21-16(23)7-8-17(21)24/h3,5-6,10H,1,4,7-9,11H2,2H3/b19-18-.
What are the key properties of 2-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
2-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 373.43 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 3543180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).