N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide

C18H20FN3O4S2 — CID 3448782

IUPACN-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
SMILESC=CCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCC2)sc2cc(F)ccc21
InChIInChI=1S/C18H20FN3O4S2/c1-2-7-22-14-6-5-13(19)10-15(14)27-18(22)20-16(23)11-28(25,26)12-17(24)21-8-3-4-9-21/h2,5-6,10H,1,3-4,7-9,11-12H2/b20-18-
InChIKeyFTPQVQNBJLTNJN-ZZEZOPTASA-N
MW425.51 g/mol
LogP1.49
Rot. Bonds6

About N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide

N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide (PubChem CID 3448782) has the molecular formula C18H20FN3O4S2 and a molecular weight of 425.51 g/mol. Its IUPAC name is N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide.

Molecular Properties

Compound NameN-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
PubChem CID3448782
Molecular FormulaC18H20FN3O4S2
Molecular Weight425.51 g/mol
Exact Mass425.09
IUPAC NameN-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
SMILESC=CCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCC2)sc2cc(F)ccc21
InChIInChI=1S/C18H20FN3O4S2/c1-2-7-22-14-6-5-13(19)10-15(14)27-18(22)20-16(23)11-28(25,26)12-17(24)21-8-3-4-9-21/h2,5-6,10H,1,3-4,7-9,11-12H2/b20-18-
InChIKeyFTPQVQNBJLTNJN-ZZEZOPTASA-N
XLogP1.49
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide?
The IUPAC name of N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide (CID 3448782) is N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide.
What is the SMILES notation for N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide?
The canonical SMILES for N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide is C=CCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCC2)sc2cc(F)ccc21.
What is the InChIKey of N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide?
The InChIKey is FTPQVQNBJLTNJN-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H20FN3O4S2/c1-2-7-22-14-6-5-13(19)10-15(14)27-18(22)20-16(23)11-28(25,26)12-17(24)21-8-3-4-9-21/h2,5-6,10H,1,3-4,7-9,11-12H2/b20-18-.
What are the key properties of N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide?
N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide has a molecular weight of 425.51 g/mol, XLogP of 1.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide is sourced from PubChem (CID 3448782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).