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

C18H18N3O3S+ — CID 23637146

IUPAC4-[5-(2-methoxy-5-methylanilino)-3-methyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid
SMILESCOc1ccc(C)cc1Nc1n[n+](C)c(-c2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C18H17N3O3S/c1-11-4-9-15(24-3)14(10-11)19-18-20-21(2)16(25-18)12-5-7-13(8-6-12)17(22)23/h4-10H,1-3H3,(H-,19,20,22,23)/p+1
InChIKeyCKXRQBOEDGTDKM-UHFFFAOYSA-O
MW356.43 g/mol
LogP3.39
Rot. Bonds5

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

4-[5-(2-methoxy-5-methylanilino)-3-methyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid (PubChem CID 23637146) has the molecular formula C18H18N3O3S+ and a molecular weight of 356.43 g/mol. Its IUPAC name is 4-[5-(2-methoxy-5-methylanilino)-3-methyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(2-methoxy-5-methylanilino)-3-methyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid
PubChem CID23637146
Molecular FormulaC18H18N3O3S+
Molecular Weight356.43 g/mol
Exact Mass356.11
IUPAC Name4-[5-(2-methoxy-5-methylanilino)-3-methyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid
SMILESCOc1ccc(C)cc1Nc1n[n+](C)c(-c2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C18H17N3O3S/c1-11-4-9-15(24-3)14(10-11)19-18-20-21(2)16(25-18)12-5-7-13(8-6-12)17(22)23/h4-10H,1-3H3,(H-,19,20,22,23)/p+1
InChIKeyCKXRQBOEDGTDKM-UHFFFAOYSA-O
XLogP3.39
TPSA75.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.39
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-methyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid?
The IUPAC name of 4-[5-(2-methoxy-5-methylanilino)-3-methyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid (CID 23637146) is 4-[5-(2-methoxy-5-methylanilino)-3-methyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(2-methoxy-5-methylanilino)-3-methyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(2-methoxy-5-methylanilino)-3-methyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid is COc1ccc(C)cc1Nc1n[n+](C)c(-c2ccc(C(=O)O)cc2)s1.
What is the InChIKey of 4-[5-(2-methoxy-5-methylanilino)-3-methyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid?
The InChIKey is CKXRQBOEDGTDKM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17N3O3S/c1-11-4-9-15(24-3)14(10-11)19-18-20-21(2)16(25-18)12-5-7-13(8-6-12)17(22)23/h4-10H,1-3H3,(H-,19,20,22,23)/p+1.
What are the key properties of 4-[5-(2-methoxy-5-methylanilino)-3-methyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid?
4-[5-(2-methoxy-5-methylanilino)-3-methyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid has a molecular weight of 356.43 g/mol, XLogP of 3.39, 5 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-methyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid is sourced from PubChem (CID 23637146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).