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

C15H15ClN4O4S2 — CID 50741146

IUPACethyl 4-[[2-[[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)CCl)s2)cc1
InChIInChI=1S/C15H15ClN4O4S2/c1-2-24-13(23)9-3-5-10(6-4-9)17-12(22)8-25-15-20-19-14(26-15)18-11(21)7-16/h3-6H,2,7-8H2,1H3,(H,17,22)(H,18,19,21)
InChIKeyJIFCZMKSSZCZAA-UHFFFAOYSA-N
MW414.90 g/mol
LogP2.62
Rot. Bonds8

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

ethyl 4-[[2-[[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 50741146) has the molecular formula C15H15ClN4O4S2 and a molecular weight of 414.90 g/mol. Its IUPAC name is ethyl 4-[[2-[[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID50741146
Molecular FormulaC15H15ClN4O4S2
Molecular Weight414.90 g/mol
Exact Mass414.02
IUPAC Nameethyl 4-[[2-[[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)CCl)s2)cc1
InChIInChI=1S/C15H15ClN4O4S2/c1-2-24-13(23)9-3-5-10(6-4-9)17-12(22)8-25-15-20-19-14(26-15)18-11(21)7-16/h3-6H,2,7-8H2,1H3,(H,17,22)(H,18,19,21)
InChIKeyJIFCZMKSSZCZAA-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2197717
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CID 4161044
ethyl 4-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2665598
ethyl 4-[[2-[[5-[(2-chloro-6-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 4521815
ethyl 4-[[2-[[5-(naphthalene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 3301438
ethyl 4-[[2-[[5-[[5-(furan-2-yl)-1,2-oxazole-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 121030171
methyl 4-[[2-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 23854147
4-ethoxy-N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4135306
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-ethylphenyl)acetamide
CID 895541
methyl 4-[[2-[[5-[(2-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 42388466
4-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 50741146) is ethyl 4-[[2-[[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)CCl)s2)cc1.
What is the InChIKey of ethyl 4-[[2-[[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is JIFCZMKSSZCZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O4S2/c1-2-24-13(23)9-3-5-10(6-4-9)17-12(22)8-25-15-20-19-14(26-15)18-11(21)7-16/h3-6H,2,7-8H2,1H3,(H,17,22)(H,18,19,21).
What are the key properties of ethyl 4-[[2-[[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 414.90 g/mol, XLogP of 2.62, 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-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 50741146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).