ethyl 2-[[5-[(4-fluorophenyl)methoxycarbonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C14H14FN3O4S2 — CID 3285727

IUPACethyl 2-[[5-[(4-fluorophenyl)methoxycarbonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)OCc2ccc(F)cc2)s1
InChIInChI=1S/C14H14FN3O4S2/c1-2-21-11(19)8-23-14-18-17-12(24-14)16-13(20)22-7-9-3-5-10(15)6-4-9/h3-6H,2,7-8H2,1H3,(H,16,17,20)
InChIKeyVCYNXXPEKKBZDT-UHFFFAOYSA-N
MW371.42 g/mol
LogP3.08
Rot. Bonds7

About ethyl 2-[[5-[(4-fluorophenyl)methoxycarbonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[(4-fluorophenyl)methoxycarbonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 3285727) has the molecular formula C14H14FN3O4S2 and a molecular weight of 371.42 g/mol. Its IUPAC name is ethyl 2-[[5-[(4-fluorophenyl)methoxycarbonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[(4-fluorophenyl)methoxycarbonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID3285727
Molecular FormulaC14H14FN3O4S2
Molecular Weight371.42 g/mol
Exact Mass371.04
IUPAC Nameethyl 2-[[5-[(4-fluorophenyl)methoxycarbonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)OCc2ccc(F)cc2)s1
InChIInChI=1S/C14H14FN3O4S2/c1-2-21-11(19)8-23-14-18-17-12(24-14)16-13(20)22-7-9-3-5-10(15)6-4-9/h3-6H,2,7-8H2,1H3,(H,16,17,20)
InChIKeyVCYNXXPEKKBZDT-UHFFFAOYSA-N
XLogP3.08
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.08
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 ethyl 2-[[5-[(4-fluorophenyl)methoxycarbonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[(4-fluorophenyl)methoxycarbonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 3285727) is ethyl 2-[[5-[(4-fluorophenyl)methoxycarbonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[(4-fluorophenyl)methoxycarbonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[(4-fluorophenyl)methoxycarbonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)OCc2ccc(F)cc2)s1.
What is the InChIKey of ethyl 2-[[5-[(4-fluorophenyl)methoxycarbonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is VCYNXXPEKKBZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O4S2/c1-2-21-11(19)8-23-14-18-17-12(24-14)16-13(20)22-7-9-3-5-10(15)6-4-9/h3-6H,2,7-8H2,1H3,(H,16,17,20).
What are the key properties of ethyl 2-[[5-[(4-fluorophenyl)methoxycarbonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[(4-fluorophenyl)methoxycarbonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 371.42 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(4-fluorophenyl)methoxycarbonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 3285727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).