2-(4-chloro-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid

C12H14ClNO4S — CID 60834017

IUPAC2-(4-chloro-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid
SMILESO=C(O)CN(c1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H14ClNO4S/c13-9-1-3-10(4-2-9)14(7-12(15)16)11-5-6-19(17,18)8-11/h1-4,11H,5-8H2,(H,15,16)
InChIKeySGGFEDGLXCPLMS-UHFFFAOYSA-N
MW303.77 g/mol
LogP1.42
Rot. Bonds4

About 2-(4-chloro-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid

2-(4-chloro-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid (PubChem CID 60834017) has the molecular formula C12H14ClNO4S and a molecular weight of 303.77 g/mol. Its IUPAC name is 2-(4-chloro-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid
PubChem CID60834017
Molecular FormulaC12H14ClNO4S
Molecular Weight303.77 g/mol
Exact Mass303.03
IUPAC Name2-(4-chloro-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid
SMILESO=C(O)CN(c1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H14ClNO4S/c13-9-1-3-10(4-2-9)14(7-12(15)16)11-5-6-19(17,18)8-11/h1-4,11H,5-8H2,(H,15,16)
InChIKeySGGFEDGLXCPLMS-UHFFFAOYSA-N
XLogP1.42
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-chloro-2-cyano-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid
CID 63082931
3-(N-(1,1-dioxothiolan-3-yl)anilino)propanoic acid
CID 60838391
2-(3-chloro-N-(1,1-dioxothian-4-yl)anilino)acetic acid
CID 65057995
2-[(1,1-dioxothiolan-3-yl)-(6-nitro-3-pyridinyl)amino]acetic acid
CID 60829518
N-(4-chlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7116274
2-[4-chloro-N-(oxolan-3-yl)anilino]acetic acid
CID 63562630
2-[(3,5-dichlorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65059584
N-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7116277
2-(4-chloro-N-(3,4-dimethylcyclohexyl)anilino)acetic acid
CID 64739402
2-[(3-chlorophenyl)methyl-[(3S)-1,1-dioxothiolan-3-yl]amino]acetic acid
CID 129365619
2-[(3-chloro-4-cyano-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 107056304
4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566638

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid?
The IUPAC name of 2-(4-chloro-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid (CID 60834017) is 2-(4-chloro-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid.
What is the SMILES notation for 2-(4-chloro-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid?
The canonical SMILES for 2-(4-chloro-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid is O=C(O)CN(c1ccc(Cl)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-chloro-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid?
The InChIKey is SGGFEDGLXCPLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4S/c13-9-1-3-10(4-2-9)14(7-12(15)16)11-5-6-19(17,18)8-11/h1-4,11H,5-8H2,(H,15,16).
What are the key properties of 2-(4-chloro-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid?
2-(4-chloro-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid has a molecular weight of 303.77 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid is sourced from PubChem (CID 60834017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).