ethyl 4-[[2-[[5-[(2,6-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate

C20H16F2N4O4S2 — CID 3662595

IUPACethyl 4-[[2-[[5-[(2,6-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3c(F)cccc3F)s2)cc1
InChIInChI=1S/C20H16F2N4O4S2/c1-2-30-18(29)11-6-8-12(9-7-11)23-15(27)10-31-20-26-25-19(32-20)24-17(28)16-13(21)4-3-5-14(16)22/h3-9H,2,10H2,1H3,(H,23,27)(H,24,25,28)
InChIKeyWQIJBNYLDCIKGX-UHFFFAOYSA-N
MW478.50 g/mol
LogP3.98
Rot. Bonds8

About ethyl 4-[[2-[[5-[(2,6-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[[5-[(2,6-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 3662595) has the molecular formula C20H16F2N4O4S2 and a molecular weight of 478.50 g/mol. Its IUPAC name is ethyl 4-[[2-[[5-[(2,6-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[5-[(2,6-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID3662595
Molecular FormulaC20H16F2N4O4S2
Molecular Weight478.50 g/mol
Exact Mass478.06
IUPAC Nameethyl 4-[[2-[[5-[(2,6-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3c(F)cccc3F)s2)cc1
InChIInChI=1S/C20H16F2N4O4S2/c1-2-30-18(29)11-6-8-12(9-7-11)23-15(27)10-31-20-26-25-19(32-20)24-17(28)16-13(21)4-3-5-14(16)22/h3-9H,2,10H2,1H3,(H,23,27)(H,24,25,28)
InChIKeyWQIJBNYLDCIKGX-UHFFFAOYSA-N
XLogP3.98
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 53.98
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[5-[(2,6-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[5-[(2,6-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 3662595) is ethyl 4-[[2-[[5-[(2,6-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[5-[(2,6-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[5-[(2,6-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3c(F)cccc3F)s2)cc1.
What is the InChIKey of ethyl 4-[[2-[[5-[(2,6-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is WQIJBNYLDCIKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O4S2/c1-2-30-18(29)11-6-8-12(9-7-11)23-15(27)10-31-20-26-25-19(32-20)24-17(28)16-13(21)4-3-5-14(16)22/h3-9H,2,10H2,1H3,(H,23,27)(H,24,25,28).
What are the key properties of ethyl 4-[[2-[[5-[(2,6-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[5-[(2,6-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 478.50 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[5-[(2,6-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3662595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).