N-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide

C16H19N3O4S2 — CID 4095623

IUPACN-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
SMILESCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCC2)sc2ccccc21
InChIInChI=1S/C16H19N3O4S2/c1-18-12-6-2-3-7-13(12)24-16(18)17-14(20)10-25(22,23)11-15(21)19-8-4-5-9-19/h2-3,6-7H,4-5,8-11H2,1H3/b17-16-
InChIKeyNNAHITCIQRYBAJ-MSUUIHNZSA-N
MW381.48 g/mol
LogP0.70
Rot. Bonds4

About N-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide

N-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide (PubChem CID 4095623) has the molecular formula C16H19N3O4S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide.

Molecular Properties

Compound NameN-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
PubChem CID4095623
Molecular FormulaC16H19N3O4S2
Molecular Weight381.48 g/mol
Exact Mass381.08
IUPAC NameN-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
SMILESCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCC2)sc2ccccc21
InChIInChI=1S/C16H19N3O4S2/c1-18-12-6-2-3-7-13(12)24-16(18)17-14(20)10-25(22,23)11-15(21)19-8-4-5-9-19/h2-3,6-7H,4-5,8-11H2,1H3/b17-16-
InChIKeyNNAHITCIQRYBAJ-MSUUIHNZSA-N
XLogP0.70
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide?
The IUPAC name of N-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide (CID 4095623) is N-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide.
What is the SMILES notation for N-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide?
The canonical SMILES for N-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide is Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCC2)sc2ccccc21.
What is the InChIKey of N-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide?
The InChIKey is NNAHITCIQRYBAJ-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H19N3O4S2/c1-18-12-6-2-3-7-13(12)24-16(18)17-14(20)10-25(22,23)11-15(21)19-8-4-5-9-19/h2-3,6-7H,4-5,8-11H2,1H3/b17-16-.
What are the key properties of N-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide?
N-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide has a molecular weight of 381.48 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide is sourced from PubChem (CID 4095623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).