2-(5-chloro-2-cyano-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid

C13H13ClN2O4S — CID 63082931

IUPAC2-(5-chloro-2-cyano-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid
SMILESN#Cc1ccc(Cl)cc1N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H13ClN2O4S/c14-10-2-1-9(6-15)12(5-10)16(7-13(17)18)11-3-4-21(19,20)8-11/h1-2,5,11H,3-4,7-8H2,(H,17,18)
InChIKeyYITDSMUGRAAITJ-UHFFFAOYSA-N
MW328.78 g/mol
LogP1.29
Rot. Bonds4

About 2-(5-chloro-2-cyano-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid

2-(5-chloro-2-cyano-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid (PubChem CID 63082931) has the molecular formula C13H13ClN2O4S and a molecular weight of 328.78 g/mol. Its IUPAC name is 2-(5-chloro-2-cyano-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid.

Molecular Properties

Compound Name2-(5-chloro-2-cyano-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid
PubChem CID63082931
Molecular FormulaC13H13ClN2O4S
Molecular Weight328.78 g/mol
Exact Mass328.03
IUPAC Name2-(5-chloro-2-cyano-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid
SMILESN#Cc1ccc(Cl)cc1N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H13ClN2O4S/c14-10-2-1-9(6-15)12(5-10)16(7-13(17)18)11-3-4-21(19,20)8-11/h1-2,5,11H,3-4,7-8H2,(H,17,18)
InChIKeyYITDSMUGRAAITJ-UHFFFAOYSA-N
XLogP1.29
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.78
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chloro-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid
CID 60834017
2-[(3-chloro-4-cyano-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 107056304
5-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]benzonitrile
CID 55078523
2-[(3-cyanopyrazin-2-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 62673900
2-[(2-cyanophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60838541
2-(3-chloro-N-(1,1-dioxothian-4-yl)anilino)acetic acid
CID 65057995
N-(5-chloro-2-methylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 102565863
3-chloro-4-cyano-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 52707794
2-[(3-chlorophenyl)methyl-[(3S)-1,1-dioxothiolan-3-yl]amino]acetic acid
CID 129365619
2-(3-chloro-4-cyano-N-cyclopropylanilino)acetic acid
CID 62945659
4-chloro-N-(2,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566612
2-[(3,5-dichlorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65059584

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-cyano-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid?
The IUPAC name of 2-(5-chloro-2-cyano-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid (CID 63082931) is 2-(5-chloro-2-cyano-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid.
What is the SMILES notation for 2-(5-chloro-2-cyano-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid?
The canonical SMILES for 2-(5-chloro-2-cyano-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid is N#Cc1ccc(Cl)cc1N(CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(5-chloro-2-cyano-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid?
The InChIKey is YITDSMUGRAAITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4S/c14-10-2-1-9(6-15)12(5-10)16(7-13(17)18)11-3-4-21(19,20)8-11/h1-2,5,11H,3-4,7-8H2,(H,17,18).
What are the key properties of 2-(5-chloro-2-cyano-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid?
2-(5-chloro-2-cyano-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid has a molecular weight of 328.78 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-cyano-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid is sourced from PubChem (CID 63082931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).