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

C23H20ClN3O3S — CID 24789722

IUPAC4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride
SMILESCOc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2ccc(C(=O)O)cc2)s1.[Cl-]
InChIInChI=1S/C23H19N3O3S.ClH/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);1H
InChIKeyBMYLIVGFFGKCNL-UHFFFAOYSA-N
MW453.95 g/mol
LogP1.85
Rot. Bonds6

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

4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride (PubChem CID 24789722) has the molecular formula C23H20ClN3O3S and a molecular weight of 453.95 g/mol. Its IUPAC name is 4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride.

Molecular Properties

Compound Name4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride
PubChem CID24789722
Molecular FormulaC23H20ClN3O3S
Molecular Weight453.95 g/mol
Exact Mass453.09
IUPAC Name4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride
SMILESCOc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2ccc(C(=O)O)cc2)s1.[Cl-]
InChIInChI=1S/C23H19N3O3S.ClH/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);1H
InChIKeyBMYLIVGFFGKCNL-UHFFFAOYSA-N
XLogP1.85
TPSA75.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 51.85
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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Related Compounds

4-(5-Anilino-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl)benzoic acid chloride
CID 24789708
5-[4-(dimethylamino)phenyl]-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24792181
N-[4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]phenyl]acetamide chloride
CID 24789753
4-[5-(4-Ethylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride
CID 24789815
4-[5-(2-Methoxy-5-methylanilino)-3-methyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride
CID 23637145
N-[4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]phenyl]acetamide
CID 24789754
4-(5-Anilino-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl)benzoic acid
CID 24789709
4-[5-(2-Methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid
CID 24789723
3-[(5-{3-[3-(Trifluoromethyl)phenoxy]phenyl}-1,3,4-thiadiazol-2-yl)amino]benzoic acid
CID 69486458
4-[5-(2-Methoxy-5-methylanilino)-3-methyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid
CID 23637146
4-[[4-(2-Methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 45971638
Methyl 4-[[2-(5-anilino-1,3,4-thiadiazol-2-yl)phenoxy]methyl]benzoate
CID 24957142

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 chloride?
The IUPAC name of 4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride (CID 24789722) is 4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride.
What is the SMILES notation for 4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride?
The canonical SMILES for 4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride is COc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2ccc(C(=O)O)cc2)s1.[Cl-].
What is the InChIKey of 4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride?
The InChIKey is BMYLIVGFFGKCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S.ClH/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);1H.
What are the key properties of 4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride?
4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride has a molecular weight of 453.95 g/mol, XLogP of 1.85, 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 chloride is sourced from PubChem (CID 24789722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).