2-[(2,5-dichloro-4-sulfanylbenzoyl)amino]acetic acid

C9H7Cl2NO3S — CID 59888525

IUPAC2-[(2,5-dichloro-4-sulfanylbenzoyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1cc(Cl)c(S)cc1Cl
InChIInChI=1S/C9H7Cl2NO3S/c10-5-2-7(16)6(11)1-4(5)9(15)12-3-8(13)14/h1-2,16H,3H2,(H,12,15)(H,13,14)
InChIKeyZNJFSIWOAZDQBT-UHFFFAOYSA-N
MW280.13 g/mol
LogP2.10
Rot. Bonds3

About 2-[(2,5-dichloro-4-sulfanylbenzoyl)amino]acetic acid

2-[(2,5-dichloro-4-sulfanylbenzoyl)amino]acetic acid (PubChem CID 59888525) has the molecular formula C9H7Cl2NO3S and a molecular weight of 280.13 g/mol. Its IUPAC name is 2-[(2,5-dichloro-4-sulfanylbenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2,5-dichloro-4-sulfanylbenzoyl)amino]acetic acid
PubChem CID59888525
Molecular FormulaC9H7Cl2NO3S
Molecular Weight280.13 g/mol
Exact Mass278.95
IUPAC Name2-[(2,5-dichloro-4-sulfanylbenzoyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1cc(Cl)c(S)cc1Cl
InChIInChI=1S/C9H7Cl2NO3S/c10-5-2-7(16)6(11)1-4(5)9(15)12-3-8(13)14/h1-2,16H,3H2,(H,12,15)(H,13,14)
InChIKeyZNJFSIWOAZDQBT-UHFFFAOYSA-N
XLogP2.10
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.13
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-Dichlorobenzoyl)glycine
CID 20119565
Methyl 2-[(2,5-dichloro-4-methylsulfanylbenzoyl)amino]acetate
CID 59888546
2-[2,5-Dichloro-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]phenyl]sulfanylacetic acid
CID 59888558
Tert-butyl 2-[[2,5-dichloro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoyl]amino]acetate
CID 59888576
2-[(2,5-Dichloro-4-methylsulfanylbenzoyl)amino]acetic acid
CID 141906758
2,5-dichloro-N-ethyl-4-methylsulfanylbenzamide
CID 141906778
[2-[(2,5-Dichlorobenzoyl)amino]acetyl]oxidanium
CID 147797111
2-[(2,5-Dichloro-4-methylbenzoyl)amino]acetic acid
CID 21179586
2-[(2,5-dichloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbonyl)amino]acetic acid
CID 72736424
CID 72736430
CID 72736430
2-[(2,5-dichloro-4-(18F)fluorobenzoyl)amino]acetic acid
CID 73437831
N-(2,5-Dichlorobenzoyl)glycine-13C2,15N
CID 169438234

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dichloro-4-sulfanylbenzoyl)amino]acetic acid?
The IUPAC name of 2-[(2,5-dichloro-4-sulfanylbenzoyl)amino]acetic acid (CID 59888525) is 2-[(2,5-dichloro-4-sulfanylbenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[(2,5-dichloro-4-sulfanylbenzoyl)amino]acetic acid?
The canonical SMILES for 2-[(2,5-dichloro-4-sulfanylbenzoyl)amino]acetic acid is O=C(O)CNC(=O)c1cc(Cl)c(S)cc1Cl.
What is the InChIKey of 2-[(2,5-dichloro-4-sulfanylbenzoyl)amino]acetic acid?
The InChIKey is ZNJFSIWOAZDQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2NO3S/c10-5-2-7(16)6(11)1-4(5)9(15)12-3-8(13)14/h1-2,16H,3H2,(H,12,15)(H,13,14).
What are the key properties of 2-[(2,5-dichloro-4-sulfanylbenzoyl)amino]acetic acid?
2-[(2,5-dichloro-4-sulfanylbenzoyl)amino]acetic acid has a molecular weight of 280.13 g/mol, XLogP of 2.10, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichloro-4-sulfanylbenzoyl)amino]acetic acid is sourced from PubChem (CID 59888525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).