5-acetyloxy-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid

C18H16ClNO5S — CID 5058724

IUPAC5-acetyloxy-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid
SMILESCC(=O)Oc1ccc(NC(=O)CSCc2ccc(Cl)cc2)c(C(=O)O)c1
InChIInChI=1S/C18H16ClNO5S/c1-11(21)25-14-6-7-16(15(8-14)18(23)24)20-17(22)10-26-9-12-2-4-13(19)5-3-12/h2-8H,9-10H2,1H3,(H,20,22)(H,23,24)
InChIKeyVXQJLDMALVOFBJ-UHFFFAOYSA-N
MW393.85 g/mol
LogP3.84
Rot. Bonds7

About 5-acetyloxy-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid

5-acetyloxy-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid (PubChem CID 5058724) has the molecular formula C18H16ClNO5S and a molecular weight of 393.85 g/mol. Its IUPAC name is 5-acetyloxy-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name5-acetyloxy-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid
PubChem CID5058724
Molecular FormulaC18H16ClNO5S
Molecular Weight393.85 g/mol
Exact Mass393.04
IUPAC Name5-acetyloxy-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid
SMILESCC(=O)Oc1ccc(NC(=O)CSCc2ccc(Cl)cc2)c(C(=O)O)c1
InChIInChI=1S/C18H16ClNO5S/c1-11(21)25-14-6-7-16(15(8-14)18(23)24)20-17(22)10-26-9-12-2-4-13(19)5-3-12/h2-8H,9-10H2,1H3,(H,20,22)(H,23,24)
InChIKeyVXQJLDMALVOFBJ-UHFFFAOYSA-N
XLogP3.84
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-acetylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 8580172
methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoate
CID 875754
2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]acetyl]amino]-5-chlorobenzoic acid
CID 170855688
5-acetyloxy-2-[[2-(2-chlorophenoxy)acetyl]amino]benzoic acid
CID 1330946
2-[(4-chlorophenyl)methylsulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 846748
3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]thiophene-2-carboxylic acid
CID 43357960
N-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 2272588
5-chloro-2-[3-(4-methoxyphenyl)propanoylamino]benzoic acid
CID 141008038
2-[(4-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 2075755
N-(2-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 1278117
2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-5-methylbenzoic acid
CID 4188338
2-[(4-chlorophenyl)methylsulfanyl]-N-[3-(methoxymethyl)phenyl]acetamide
CID 33288226

Frequently Asked Questions

What is the IUPAC name of 5-acetyloxy-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 5-acetyloxy-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid (CID 5058724) is 5-acetyloxy-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 5-acetyloxy-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 5-acetyloxy-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid is CC(=O)Oc1ccc(NC(=O)CSCc2ccc(Cl)cc2)c(C(=O)O)c1.
What is the InChIKey of 5-acetyloxy-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid?
The InChIKey is VXQJLDMALVOFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO5S/c1-11(21)25-14-6-7-16(15(8-14)18(23)24)20-17(22)10-26-9-12-2-4-13(19)5-3-12/h2-8H,9-10H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 5-acetyloxy-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid?
5-acetyloxy-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid has a molecular weight of 393.85 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyloxy-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 5058724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).