N-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]-2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide

C19H20ClFN4O6S2 — CID 166335600

IUPACN-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]-2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOCCN1C(=O)CC(C(=O)NS(=O)(=O)c2cnc(NC(C)=O)s2)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H20ClFN4O6S2/c1-10(26)23-19-22-9-16(32-19)33(29,30)24-18(28)12-8-15(27)25(5-6-31-2)17(12)11-3-4-13(20)14(21)7-11/h3-4,7,9,12,17H,5-6,8H2,1-2H3,(H,24,28)(H,22,23,26)
InChIKeyPWJLMYCWCSADBK-UHFFFAOYSA-N
MW518.98 g/mol
LogP1.94
Rot. Bonds8

About N-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]-2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide

N-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]-2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 166335600) has the molecular formula C19H20ClFN4O6S2 and a molecular weight of 518.98 g/mol. Its IUPAC name is N-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]-2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]-2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID166335600
Molecular FormulaC19H20ClFN4O6S2
Molecular Weight518.98 g/mol
Exact Mass518.05
IUPAC NameN-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]-2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOCCN1C(=O)CC(C(=O)NS(=O)(=O)c2cnc(NC(C)=O)s2)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H20ClFN4O6S2/c1-10(26)23-19-22-9-16(32-19)33(29,30)24-18(28)12-8-15(27)25(5-6-31-2)17(12)11-3-4-13(20)14(21)7-11/h3-4,7,9,12,17H,5-6,8H2,1-2H3,(H,24,28)(H,22,23,26)
InChIKeyPWJLMYCWCSADBK-UHFFFAOYSA-N
XLogP1.94
TPSA134.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.98
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(4R,5S)-4-amino-5-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-2-one
CID 95359023
2-(4-chloro-3-fluorophenyl)-1-methyl-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide
CID 146154110
(2R,3R)-1-(2-methoxyethyl)-2-(3-methylphenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 110087618
2-(4-fluorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 63379341
2-(3-fluorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 56827365
2-(4-chloro-2-fluorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 114866524
(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 95358867
(2R,3R)-1-(2-methoxyethyl)-5-oxo-2-phenyl-N-[2-(1,3-thiazol-2-yl)ethyl]pyrrolidine-3-carboxamide
CID 110087574
(2S,3R)-2-(4-chloro-3-fluorophenyl)-N-ethoxy-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 97337022
(2S,3S)-2-(4-chloro-3-fluorophenyl)-N-(cyanomethyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 97337062
(2S,3R)-1-(2-methoxyethyl)-2-(6-methoxynaphthalen-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 95292042
4-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid
CID 120537212

Frequently Asked Questions

What is the IUPAC name of N-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]-2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]-2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide (CID 166335600) is N-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]-2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]-2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]-2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide is COCCN1C(=O)CC(C(=O)NS(=O)(=O)c2cnc(NC(C)=O)s2)C1c1ccc(Cl)c(F)c1.
What is the InChIKey of N-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]-2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is PWJLMYCWCSADBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN4O6S2/c1-10(26)23-19-22-9-16(32-19)33(29,30)24-18(28)12-8-15(27)25(5-6-31-2)17(12)11-3-4-13(20)14(21)7-11/h3-4,7,9,12,17H,5-6,8H2,1-2H3,(H,24,28)(H,22,23,26).
What are the key properties of N-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]-2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide?
N-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]-2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 518.98 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]-2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 166335600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).