2-chloro-5-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoic acid

C17H15ClN2O4S — CID 4507057

IUPAC2-chloro-5-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoic acid
SMILESCc1ccccc1OCC(=O)NC(=S)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C17H15ClN2O4S/c1-10-4-2-3-5-14(10)24-9-15(21)20-17(25)19-11-6-7-13(18)12(8-11)16(22)23/h2-8H,9H2,1H3,(H,22,23)(H2,19,20,21,25)
InChIKeyRCEVIEZFTRGFGR-UHFFFAOYSA-N
MW378.84 g/mol
LogP3.24
Rot. Bonds5

About 2-chloro-5-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoic acid

2-chloro-5-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoic acid (PubChem CID 4507057) has the molecular formula C17H15ClN2O4S and a molecular weight of 378.84 g/mol. Its IUPAC name is 2-chloro-5-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoic acid
PubChem CID4507057
Molecular FormulaC17H15ClN2O4S
Molecular Weight378.84 g/mol
Exact Mass378.04
IUPAC Name2-chloro-5-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoic acid
SMILESCc1ccccc1OCC(=O)NC(=S)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C17H15ClN2O4S/c1-10-4-2-3-5-14(10)24-9-15(21)20-17(25)19-11-6-7-13(18)12(8-11)16(22)23/h2-8H,9H2,1H3,(H,22,23)(H2,19,20,21,25)
InChIKeyRCEVIEZFTRGFGR-UHFFFAOYSA-N
XLogP3.24
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[[2-(3,4-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 4507063
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 17110226
2-(2-chlorophenoxy)-N-(naphthalen-2-ylcarbamothioyl)acetamide
CID 1016441
ethyl 4-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoate
CID 4635289
2-chloro-4-[[2-(2,4-dichlorophenoxy)acetyl]carbamothioylamino]benzoic acid
CID 1328323
methyl 2-chloro-5-[[(2R)-1-(2-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate
CID 100706696
2-(2-chlorophenoxy)-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
CID 1324558
methyl 4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]benzoate
CID 5254098
2-(2,4-dichlorophenoxy)-N-(phenylcarbamothioyl)acetamide
CID 4630939
N-[(2-fluorophenyl)carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 833807
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 4636128
N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 17104860

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoic acid (CID 4507057) is 2-chloro-5-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoic acid is Cc1ccccc1OCC(=O)NC(=S)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoic acid?
The InChIKey is RCEVIEZFTRGFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O4S/c1-10-4-2-3-5-14(10)24-9-15(21)20-17(25)19-11-6-7-13(18)12(8-11)16(22)23/h2-8H,9H2,1H3,(H,22,23)(H2,19,20,21,25).
What are the key properties of 2-chloro-5-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoic acid?
2-chloro-5-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoic acid has a molecular weight of 378.84 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 4507057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).