methyl 4-[[2-[[5-[(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate

C19H15FN4O4S2 — CID 2295250

IUPACmethyl 4-[[2-[[5-[(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3F)s2)cc1
InChIInChI=1S/C19H15FN4O4S2/c1-28-17(27)11-6-8-12(9-7-11)21-15(25)10-29-19-24-23-18(30-19)22-16(26)13-4-2-3-5-14(13)20/h2-9H,10H2,1H3,(H,21,25)(H,22,23,26)
InChIKeyGGOAADSSHQCIFW-UHFFFAOYSA-N
MW446.49 g/mol
LogP3.45
Rot. Bonds7

About methyl 4-[[2-[[5-[(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate

methyl 4-[[2-[[5-[(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 2295250) has the molecular formula C19H15FN4O4S2 and a molecular weight of 446.49 g/mol. Its IUPAC name is methyl 4-[[2-[[5-[(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[5-[(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID2295250
Molecular FormulaC19H15FN4O4S2
Molecular Weight446.49 g/mol
Exact Mass446.05
IUPAC Namemethyl 4-[[2-[[5-[(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3F)s2)cc1
InChIInChI=1S/C19H15FN4O4S2/c1-28-17(27)11-6-8-12(9-7-11)21-15(25)10-29-19-24-23-18(30-19)22-16(26)13-4-2-3-5-14(13)20/h2-9H,10H2,1H3,(H,21,25)(H,22,23,26)
InChIKeyGGOAADSSHQCIFW-UHFFFAOYSA-N
XLogP3.45
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze methyl 4-[[2-[[5-[(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

Benzoic acid, 4-[[(1,3,4-thiadiazol-2-ylamino)carbonyl]amino]-, ethyl ester
CID 323649
Methyl 2-[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 2250467
4-[[2-[[5-(3-Methylanilino)-1,3,4-thiadiazol-2-yl]thio]-1-oxoethyl]amino]benzoic acid
CID 2490212
4-[[2-[[5-(4-Ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
CID 2568254
4-[2-(1-Cyclohexyl-1H-tetrazol-5-ylsulfanyl)-acetylamino]-benzoic acid methyl ester
CID 1440811
4-[[2-[[5-[(4-Fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
CID 2562147
Ethyl 4-(2-((5-(4-(morpholinosulfonyl)benzamido)-1,3,4-thiadiazol-2-yl)thio)acetamido)benzoate
CID 4182684
Methyl 4-[({5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-YL}carbamoyl)amino]benzoate
CID 16016803
4-{5-[(2-Fluoro-phenylcarbamoyl)-methylsulfanyl]-tetrazol-1-yl}-benzoic acid methyl ester
CID 1175403
methyl 4-(5-((2-((4-fluorophenyl)amino)-2-oxoethyl)thio)-1H-tetrazol-1-yl)benzoate
CID 1071306
Ethyl 4-[[2-[[5-(adamantane-1-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 3406411
Ethyl 4-(2-{[1-(2-fluorophenyl)-1H-1,2,3,4-tetrazol-5-YL]sulfanyl}acetamido)benzoate
CID 1317540

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[5-[(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[[5-[(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 2295250) is methyl 4-[[2-[[5-[(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[[5-[(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[[5-[(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3F)s2)cc1.
What is the InChIKey of methyl 4-[[2-[[5-[(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is GGOAADSSHQCIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O4S2/c1-28-17(27)11-6-8-12(9-7-11)21-15(25)10-29-19-24-23-18(30-19)22-16(26)13-4-2-3-5-14(13)20/h2-9H,10H2,1H3,(H,21,25)(H,22,23,26).
What are the key properties of methyl 4-[[2-[[5-[(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[[5-[(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 446.49 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[5-[(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 2295250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).