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

C14H14FN3O3S3 — CID 100592440

IUPACmethyl 2-[[5-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(NC(=O)CSCc2ccccc2F)s1
InChIInChI=1S/C14H14FN3O3S3/c1-21-12(20)8-23-14-18-17-13(24-14)16-11(19)7-22-6-9-4-2-3-5-10(9)15/h2-5H,6-8H2,1H3,(H,16,17,19)
InChIKeyJPSKZPDIMOVPCV-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.81
Rot. Bonds8

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

methyl 2-[[5-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 100592440) has the molecular formula C14H14FN3O3S3 and a molecular weight of 387.48 g/mol. Its IUPAC name is methyl 2-[[5-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID100592440
Molecular FormulaC14H14FN3O3S3
Molecular Weight387.48 g/mol
Exact Mass387.02
IUPAC Namemethyl 2-[[5-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(NC(=O)CSCc2ccccc2F)s1
InChIInChI=1S/C14H14FN3O3S3/c1-21-12(20)8-23-14-18-17-13(24-14)16-11(19)7-22-6-9-4-2-3-5-10(9)15/h2-5H,6-8H2,1H3,(H,16,17,19)
InChIKeyJPSKZPDIMOVPCV-UHFFFAOYSA-N
XLogP2.81
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 100592440) is methyl 2-[[5-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(NC(=O)CSCc2ccccc2F)s1.
What is the InChIKey of methyl 2-[[5-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is JPSKZPDIMOVPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3S3/c1-21-12(20)8-23-14-18-17-13(24-14)16-11(19)7-22-6-9-4-2-3-5-10(9)15/h2-5H,6-8H2,1H3,(H,16,17,19).
What are the key properties of methyl 2-[[5-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 387.48 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 100592440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).