2-(2,5-dioxopyrrolidin-1-yl)-N-(3,4,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide

C16H17N3O3S — CID 2150997

IUPAC2-(2,5-dioxopyrrolidin-1-yl)-N-(3,4,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESCc1ccc(C)c2c1s/c(=N\C(=O)CN1C(=O)CCC1=O)n2C
InChIInChI=1S/C16H17N3O3S/c1-9-4-5-10(2)15-14(9)18(3)16(23-15)17-11(20)8-19-12(21)6-7-13(19)22/h4-5H,6-8H2,1-3H3/b17-16-
InChIKeyDYILFBSXGUAUPJ-MSUUIHNZSA-N
MW331.40 g/mol
LogP1.43
Rot. Bonds2

About 2-(2,5-dioxopyrrolidin-1-yl)-N-(3,4,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide

2-(2,5-dioxopyrrolidin-1-yl)-N-(3,4,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 2150997) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrolidin-1-yl)-N-(3,4,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(2,5-dioxopyrrolidin-1-yl)-N-(3,4,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID2150997
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name2-(2,5-dioxopyrrolidin-1-yl)-N-(3,4,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESCc1ccc(C)c2c1s/c(=N\C(=O)CN1C(=O)CCC1=O)n2C
InChIInChI=1S/C16H17N3O3S/c1-9-4-5-10(2)15-14(9)18(3)16(23-15)17-11(20)8-19-12(21)6-7-13(19)22/h4-5H,6-8H2,1-3H3/b17-16-
InChIKeyDYILFBSXGUAUPJ-MSUUIHNZSA-N
XLogP1.43
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3,4,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-N-(3,4,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide (CID 2150997) is 2-(2,5-dioxopyrrolidin-1-yl)-N-(3,4,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-(2,5-dioxopyrrolidin-1-yl)-N-(3,4,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-(2,5-dioxopyrrolidin-1-yl)-N-(3,4,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide is Cc1ccc(C)c2c1s/c(=N\C(=O)CN1C(=O)CCC1=O)n2C.
What is the InChIKey of 2-(2,5-dioxopyrrolidin-1-yl)-N-(3,4,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is DYILFBSXGUAUPJ-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-9-4-5-10(2)15-14(9)18(3)16(23-15)17-11(20)8-19-12(21)6-7-13(19)22/h4-5H,6-8H2,1-3H3/b17-16-.
What are the key properties of 2-(2,5-dioxopyrrolidin-1-yl)-N-(3,4,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide?
2-(2,5-dioxopyrrolidin-1-yl)-N-(3,4,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 331.40 g/mol, XLogP of 1.43, 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-(3,4,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 2150997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).