2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]benzoic acid

C18H17N3O3S — CID 14709600

IUPAC2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]benzoic acid
SMILESCc1ccc(OCc2nnc(Nc3ccccc3C(=O)O)s2)cc1C
InChIInChI=1S/C18H17N3O3S/c1-11-7-8-13(9-12(11)2)24-10-16-20-21-18(25-16)19-15-6-4-3-5-14(15)17(22)23/h3-9H,10H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyJQQQPMQJVRREEP-UHFFFAOYSA-N
MW355.42 g/mol
LogP4.18
Rot. Bonds6

About 2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]benzoic acid

2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]benzoic acid (PubChem CID 14709600) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]benzoic acid
PubChem CID14709600
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]benzoic acid
SMILESCc1ccc(OCc2nnc(Nc3ccccc3C(=O)O)s2)cc1C
InChIInChI=1S/C18H17N3O3S/c1-11-7-8-13(9-12(11)2)24-10-16-20-21-18(25-16)19-15-6-4-3-5-14(15)17(22)23/h3-9H,10H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyJQQQPMQJVRREEP-UHFFFAOYSA-N
XLogP4.18
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]benzoic acid with MolForge

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Related Compounds

2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]benzoic acid
CID 12509218
1-[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
CID 1418502
1-(3-chlorophenyl)-3-[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1367498
1-[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea
CID 1335345
methyl 2-[[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]amino]benzoate
CID 96666715
[3-methyl-4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]methoxy]phenyl]-phenylmethanone
CID 10982591
3,4-dimethoxy-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1402200
1-(2-methoxyphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea
CID 1075779
1-(3,4-dimethylphenyl)-3-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1343382
2-chloro-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1429740
2-[2-methyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]phenoxy]acetic acid
CID 155529382
3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylbenzoic acid
CID 40910613

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]benzoic acid?
The IUPAC name of 2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]benzoic acid (CID 14709600) is 2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]benzoic acid?
The canonical SMILES for 2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]benzoic acid is Cc1ccc(OCc2nnc(Nc3ccccc3C(=O)O)s2)cc1C.
What is the InChIKey of 2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]benzoic acid?
The InChIKey is JQQQPMQJVRREEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-11-7-8-13(9-12(11)2)24-10-16-20-21-18(25-16)19-15-6-4-3-5-14(15)17(22)23/h3-9H,10H2,1-2H3,(H,19,21)(H,22,23).
What are the key properties of 2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]benzoic acid?
2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]benzoic acid has a molecular weight of 355.42 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]benzoic acid is sourced from PubChem (CID 14709600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).