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

C15H15N3O5S2 — CID 5103723

IUPAC2-(2,5-dioxopyrrolidin-1-yl)-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C15H15N3O5S2/c1-17-10-4-3-9(25(2,22)23)7-11(10)24-15(17)16-12(19)8-18-13(20)5-6-14(18)21/h3-4,7H,5-6,8H2,1-2H3/b16-15-
InChIKeyQOSGYYDZSWQCOF-NXVVXOECSA-N
MW381.44 g/mol
LogP0.22
Rot. Bonds3

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

2-(2,5-dioxopyrrolidin-1-yl)-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 5103723) has the molecular formula C15H15N3O5S2 and a molecular weight of 381.44 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrolidin-1-yl)-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(2,5-dioxopyrrolidin-1-yl)-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID5103723
Molecular FormulaC15H15N3O5S2
Molecular Weight381.44 g/mol
Exact Mass381.05
IUPAC Name2-(2,5-dioxopyrrolidin-1-yl)-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C15H15N3O5S2/c1-17-10-4-3-9(25(2,22)23)7-11(10)24-15(17)16-12(19)8-18-13(20)5-6-14(18)21/h3-4,7H,5-6,8H2,1-2H3/b16-15-
InChIKeyQOSGYYDZSWQCOF-NXVVXOECSA-N
XLogP0.22
TPSA105.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)acetamide (CID 5103723) is 2-(2,5-dioxopyrrolidin-1-yl)-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-(2,5-dioxopyrrolidin-1-yl)-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-(2,5-dioxopyrrolidin-1-yl)-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)acetamide is Cn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of 2-(2,5-dioxopyrrolidin-1-yl)-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is QOSGYYDZSWQCOF-NXVVXOECSA-N. The full InChI is InChI=1S/C15H15N3O5S2/c1-17-10-4-3-9(25(2,22)23)7-11(10)24-15(17)16-12(19)8-18-13(20)5-6-14(18)21/h3-4,7H,5-6,8H2,1-2H3/b16-15-.
What are the key properties of 2-(2,5-dioxopyrrolidin-1-yl)-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)acetamide?
2-(2,5-dioxopyrrolidin-1-yl)-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 381.44 g/mol, XLogP of 0.22, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrolidin-1-yl)-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 5103723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).