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

C20H17BrN4O4S2 — CID 3301540

IUPACethyl 4-[[2-[[5-[(4-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(Br)cc3)s2)cc1
InChIInChI=1S/C20H17BrN4O4S2/c1-2-29-18(28)13-5-9-15(10-6-13)22-16(26)11-30-20-25-24-19(31-20)23-17(27)12-3-7-14(21)8-4-12/h3-10H,2,11H2,1H3,(H,22,26)(H,23,24,27)
InChIKeyJZBXKXMTMYJCJY-UHFFFAOYSA-N
MW521.42 g/mol
LogP4.46
Rot. Bonds8

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

ethyl 4-[[2-[[5-[(4-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 3301540) has the molecular formula C20H17BrN4O4S2 and a molecular weight of 521.42 g/mol. Its IUPAC name is ethyl 4-[[2-[[5-[(4-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[5-[(4-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID3301540
Molecular FormulaC20H17BrN4O4S2
Molecular Weight521.42 g/mol
Exact Mass519.99
IUPAC Nameethyl 4-[[2-[[5-[(4-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(Br)cc3)s2)cc1
InChIInChI=1S/C20H17BrN4O4S2/c1-2-29-18(28)13-5-9-15(10-6-13)22-16(26)11-30-20-25-24-19(31-20)23-17(27)12-3-7-14(21)8-4-12/h3-10H,2,11H2,1H3,(H,22,26)(H,23,24,27)
InChIKeyJZBXKXMTMYJCJY-UHFFFAOYSA-N
XLogP4.46
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.42
LogP ≤ 54.46
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-[(4-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[5-[(4-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 3301540) is ethyl 4-[[2-[[5-[(4-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[5-[(4-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[5-[(4-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(Br)cc3)s2)cc1.
What is the InChIKey of ethyl 4-[[2-[[5-[(4-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is JZBXKXMTMYJCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O4S2/c1-2-29-18(28)13-5-9-15(10-6-13)22-16(26)11-30-20-25-24-19(31-20)23-17(27)12-3-7-14(21)8-4-12/h3-10H,2,11H2,1H3,(H,22,26)(H,23,24,27).
What are the key properties of ethyl 4-[[2-[[5-[(4-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[5-[(4-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 521.42 g/mol, XLogP of 4.46, 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-[(4-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3301540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).