2-chloro-5-[2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]benzoic acid

C19H17ClN3O6S+ — CID 53292704

IUPAC2-chloro-5-[2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]benzoic acid
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2SC(C)C(=O)Nc2ccc(Cl)c(C(=O)O)c2)cc1
InChIInChI=1S/C19H16ClN3O6S/c1-10(16(24)21-11-3-8-15(20)14(9-11)18(25)26)30-17-19(27)29-22-23(17)12-4-6-13(28-2)7-5-12/h3-10H,1-2H3,(H2-,21,22,24,25,26,27)/p+1
InChIKeyINERDGZHEULQFD-UHFFFAOYSA-O
MW450.88 g/mol
LogP2.72
Rot. Bonds7

About 2-chloro-5-[2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]benzoic acid

2-chloro-5-[2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]benzoic acid (PubChem CID 53292704) has the molecular formula C19H17ClN3O6S+ and a molecular weight of 450.88 g/mol. Its IUPAC name is 2-chloro-5-[2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]benzoic acid
PubChem CID53292704
Molecular FormulaC19H17ClN3O6S+
Molecular Weight450.88 g/mol
Exact Mass450.05
IUPAC Name2-chloro-5-[2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]benzoic acid
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2SC(C)C(=O)Nc2ccc(Cl)c(C(=O)O)c2)cc1
InChIInChI=1S/C19H16ClN3O6S/c1-10(16(24)21-11-3-8-15(20)14(9-11)18(25)26)30-17-19(27)29-22-23(17)12-4-6-13(28-2)7-5-12/h3-10H,1-2H3,(H2-,21,22,24,25,26,27)/p+1
InChIKeyINERDGZHEULQFD-UHFFFAOYSA-O
XLogP2.72
TPSA125.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.88
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

N-(3-chlorophenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide
CID 53292646
2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 53292792
N-(4-fluorophenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide
CID 53292766
N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide
CID 53292738
N-naphthalen-2-yl-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53292036
N-(4-acetamidophenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53292848
N-(3,4-difluorophenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]butanamide
CID 53292918
4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292679
2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-(4-methylphenyl)butanamide
CID 53293140
4-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzamide
CID 53292820
5-[2-(4-acetamidophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 19630335
2-chloro-5-[2-(4-methylphenyl)sulfanylpropanoylamino]benzoic acid
CID 23772380

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]benzoic acid (CID 53292704) is 2-chloro-5-[2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]benzoic acid is COc1ccc(-[n+]2[nH]oc(=O)c2SC(C)C(=O)Nc2ccc(Cl)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-chloro-5-[2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]benzoic acid?
The InChIKey is INERDGZHEULQFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16ClN3O6S/c1-10(16(24)21-11-3-8-15(20)14(9-11)18(25)26)30-17-19(27)29-22-23(17)12-4-6-13(28-2)7-5-12/h3-10H,1-2H3,(H2-,21,22,24,25,26,27)/p+1.
What are the key properties of 2-chloro-5-[2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]benzoic acid?
2-chloro-5-[2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]benzoic acid has a molecular weight of 450.88 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]benzoic acid is sourced from PubChem (CID 53292704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).