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

C19H17FN4O3S2 — CID 36985935

IUPACmethyl 3-[[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CSc2nnc(NCc3ccc(F)cc3)s2)c1
InChIInChI=1S/C19H17FN4O3S2/c1-27-17(26)13-3-2-4-15(9-13)22-16(25)11-28-19-24-23-18(29-19)21-10-12-5-7-14(20)8-6-12/h2-9H,10-11H2,1H3,(H,21,23)(H,22,25)
InChIKeyGYIBFLYRIKZISN-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.81
Rot. Bonds8

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

methyl 3-[[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 36985935) has the molecular formula C19H17FN4O3S2 and a molecular weight of 432.50 g/mol. Its IUPAC name is methyl 3-[[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID36985935
Molecular FormulaC19H17FN4O3S2
Molecular Weight432.50 g/mol
Exact Mass432.07
IUPAC Namemethyl 3-[[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CSc2nnc(NCc3ccc(F)cc3)s2)c1
InChIInChI=1S/C19H17FN4O3S2/c1-27-17(26)13-3-2-4-15(9-13)22-16(25)11-28-19-24-23-18(29-19)21-10-12-5-7-14(20)8-6-12/h2-9H,10-11H2,1H3,(H,21,23)(H,22,25)
InChIKeyGYIBFLYRIKZISN-UHFFFAOYSA-N
XLogP3.81
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-[[2-[[5-(3-Methylanilino)-1,3,4-thiadiazol-2-yl]thio]-1-oxoethyl]amino]benzoic acid
CID 2490212
Propan-2-yl 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 599970
3-[2-(1-Ethyl-1H-tetrazol-5-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 656236
3-[[2-[[5-(2,4-Dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoic acid
CID 2395045
Ethyl 2-[[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 7485265
Ethyl 2-(2-((5-pivalamido-1,3,4-thiadiazol-2-yl)thio)acetamido)benzoate
CID 18561323
Methyl 4-(2-((5-(3-(tert-butyl)ureido)-1,3,4-thiadiazol-2-yl)thio)acetamido)benzoate
CID 18578442
Methyl 4-(2-((5-(2-fluorobenzamido)-1,3,4-thiadiazol-2-yl)thio)acetamido)benzoate
CID 2295250
Ethyl 4-(2-{[5-(2,6-difluorobenzamido)-1,3,4-thiadiazol-2-YL]sulfanyl}acetamido)benzoate
CID 3662595
Methyl 4-(2-((5-(4-(4-fluorophenyl)piperazin-1-yl)-1,3,4-thiadiazol-2-yl)thio)acetamido)benzoate
CID 30863040
Methyl 3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
CID 43811889
Ethyl 3-(2-{[11-(4-fluorophenyl)-3,4,6,9,10-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl}acetamido)benzoate
CID 51893904

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 36985935) is methyl 3-[[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CSc2nnc(NCc3ccc(F)cc3)s2)c1.
What is the InChIKey of methyl 3-[[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is GYIBFLYRIKZISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3S2/c1-27-17(26)13-3-2-4-15(9-13)22-16(25)11-28-19-24-23-18(29-19)21-10-12-5-7-14(20)8-6-12/h2-9H,10-11H2,1H3,(H,21,23)(H,22,25).
What are the key properties of methyl 3-[[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
methyl 3-[[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 432.50 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 36985935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).