4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid

C23H20N3O3S+ — CID 24789723

IUPAC4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid
SMILESCOc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C23H19N3O3S/c1-15-8-13-20(29-2)19(14-15)24-23-25-26(18-6-4-3-5-7-18)21(30-23)16-9-11-17(12-10-16)22(27)28/h3-14H,1-2H3,(H-,24,25,27,28)/p+1
InChIKeyPNUSOQSXNOJTHW-UHFFFAOYSA-O
MW418.50 g/mol
LogP4.85
Rot. Bonds6

About 4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid

4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid (PubChem CID 24789723) has the molecular formula C23H20N3O3S+ and a molecular weight of 418.50 g/mol. Its IUPAC name is 4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid
PubChem CID24789723
Molecular FormulaC23H20N3O3S+
Molecular Weight418.50 g/mol
Exact Mass418.12
IUPAC Name4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid
SMILESCOc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C23H19N3O3S/c1-15-8-13-20(29-2)19(14-15)24-23-25-26(18-6-4-3-5-7-18)21(30-23)16-9-11-17(12-10-16)22(27)28/h3-14H,1-2H3,(H-,24,25,27,28)/p+1
InChIKeyPNUSOQSXNOJTHW-UHFFFAOYSA-O
XLogP4.85
TPSA75.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid?
The IUPAC name of 4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid (CID 24789723) is 4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid is COc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2ccc(C(=O)O)cc2)s1.
What is the InChIKey of 4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid?
The InChIKey is PNUSOQSXNOJTHW-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H19N3O3S/c1-15-8-13-20(29-2)19(14-15)24-23-25-26(18-6-4-3-5-7-18)21(30-23)16-9-11-17(12-10-16)22(27)28/h3-14H,1-2H3,(H-,24,25,27,28)/p+1.
What are the key properties of 4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid?
4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid has a molecular weight of 418.50 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid is sourced from PubChem (CID 24789723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).