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

C15H15ClN4O4S2 — CID 7191316

IUPACethyl 2-[[2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nnc(NC(=O)c2ccccc2Cl)s1
InChIInChI=1S/C15H15ClN4O4S2/c1-2-24-12(22)7-17-11(21)8-25-15-20-19-14(26-15)18-13(23)9-5-3-4-6-10(9)16/h3-6H,2,7-8H2,1H3,(H,17,21)(H,18,19,23)
InChIKeyPCRYNPUAMGIZTG-UHFFFAOYSA-N
MW414.90 g/mol
LogP2.22
Rot. Bonds8

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

ethyl 2-[[2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate (PubChem CID 7191316) has the molecular formula C15H15ClN4O4S2 and a molecular weight of 414.90 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate
PubChem CID7191316
Molecular FormulaC15H15ClN4O4S2
Molecular Weight414.90 g/mol
Exact Mass414.02
IUPAC Nameethyl 2-[[2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nnc(NC(=O)c2ccccc2Cl)s1
InChIInChI=1S/C15H15ClN4O4S2/c1-2-24-12(22)7-17-11(21)8-25-15-20-19-14(26-15)18-13(23)9-5-3-4-6-10(9)16/h3-6H,2,7-8H2,1H3,(H,17,21)(H,18,19,23)
InChIKeyPCRYNPUAMGIZTG-UHFFFAOYSA-N
XLogP2.22
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.90
LogP ≤ 52.22
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 2-[[2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate (CID 7191316) is ethyl 2-[[2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate is CCOC(=O)CNC(=O)CSc1nnc(NC(=O)c2ccccc2Cl)s1.
What is the InChIKey of ethyl 2-[[2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate?
The InChIKey is PCRYNPUAMGIZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O4S2/c1-2-24-12(22)7-17-11(21)8-25-15-20-19-14(26-15)18-13(23)9-5-3-4-6-10(9)16/h3-6H,2,7-8H2,1H3,(H,17,21)(H,18,19,23).
What are the key properties of ethyl 2-[[2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate?
ethyl 2-[[2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate has a molecular weight of 414.90 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 7191316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).