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

C18H21N3O4S — CID 7540673

IUPAC2-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESCCCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc(OCC)ccc21
InChIInChI=1S/C18H21N3O4S/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/h5-6,10H,3-4,7-9,11H2,1-2H3/b19-18-
InChIKeyVBTINCAWFLLQOG-HNENSFHCSA-N
MW375.45 g/mol
LogP2.09
Rot. Bonds6

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

2-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 7540673) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID7540673
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name2-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESCCCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc(OCC)ccc21
InChIInChI=1S/C18H21N3O4S/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/h5-6,10H,3-4,7-9,11H2,1-2H3/b19-18-
InChIKeyVBTINCAWFLLQOG-HNENSFHCSA-N
XLogP2.09
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 3543180
N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 3598018
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfanylacetamide
CID 43984565
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-fluorobenzamide
CID 43984453
2-chloro-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984447
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
CID 43984529
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 41124552
2-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 5102839
ethyl 2-[2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 4258450
(3R)-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8612575
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 43984449
N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7540616

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)acetamide (CID 7540673) is 2-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)acetamide is CCCn1/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-propyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is VBTINCAWFLLQOG-HNENSFHCSA-N. The full InChI is InChI=1S/C18H21N3O4S/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/h5-6,10H,3-4,7-9,11H2,1-2H3/b19-18-.
What are the key properties of 2-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)acetamide?
2-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 375.45 g/mol, XLogP of 2.09, 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-propyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 7540673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).