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

C18H18ClN3O3S — CID 23637145

IUPAC4-[5-(2-methoxy-5-methylanilino)-3-methyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride
SMILESCOc1ccc(C)cc1Nc1n[n+](C)c(-c2ccc(C(=O)O)cc2)s1.[Cl-]
InChIInChI=1S/C18H17N3O3S.ClH/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);1H
InChIKeyIQSVBWVYDBNHTQ-UHFFFAOYSA-N
MW391.88 g/mol
LogP0.40
Rot. Bonds5

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

4-[5-(2-methoxy-5-methylanilino)-3-methyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride (PubChem CID 23637145) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is 4-[5-(2-methoxy-5-methylanilino)-3-methyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride.

Molecular Properties

Compound Name4-[5-(2-methoxy-5-methylanilino)-3-methyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride
PubChem CID23637145
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC Name4-[5-(2-methoxy-5-methylanilino)-3-methyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride
SMILESCOc1ccc(C)cc1Nc1n[n+](C)c(-c2ccc(C(=O)O)cc2)s1.[Cl-]
InChIInChI=1S/C18H17N3O3S.ClH/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);1H
InChIKeyIQSVBWVYDBNHTQ-UHFFFAOYSA-N
XLogP0.40
TPSA75.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 50.40
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 chloride?
The IUPAC name of 4-[5-(2-methoxy-5-methylanilino)-3-methyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride (CID 23637145) is 4-[5-(2-methoxy-5-methylanilino)-3-methyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride.
What is the SMILES notation for 4-[5-(2-methoxy-5-methylanilino)-3-methyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride?
The canonical SMILES for 4-[5-(2-methoxy-5-methylanilino)-3-methyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride is COc1ccc(C)cc1Nc1n[n+](C)c(-c2ccc(C(=O)O)cc2)s1.[Cl-].
What is the InChIKey of 4-[5-(2-methoxy-5-methylanilino)-3-methyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride?
The InChIKey is IQSVBWVYDBNHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S.ClH/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);1H.
What are the key properties of 4-[5-(2-methoxy-5-methylanilino)-3-methyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride?
4-[5-(2-methoxy-5-methylanilino)-3-methyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride has a molecular weight of 391.88 g/mol, XLogP of 0.40, 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 chloride is sourced from PubChem (CID 23637145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).