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

C14H14N4O4S2 — CID 2295719

IUPACmethyl 4-[[2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(C)=O)s2)cc1
InChIInChI=1S/C14H14N4O4S2/c1-8(19)15-13-17-18-14(24-13)23-7-11(20)16-10-5-3-9(4-6-10)12(21)22-2/h3-6H,7H2,1-2H3,(H,16,20)(H,15,17,19)
InChIKeyIAOSUOVHHDOVPF-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.01
Rot. Bonds6

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

methyl 4-[[2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 2295719) has the molecular formula C14H14N4O4S2 and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl 4-[[2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID2295719
Molecular FormulaC14H14N4O4S2
Molecular Weight366.42 g/mol
Exact Mass366.05
IUPAC Namemethyl 4-[[2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(C)=O)s2)cc1
InChIInChI=1S/C14H14N4O4S2/c1-8(19)15-13-17-18-14(24-13)23-7-11(20)16-10-5-3-9(4-6-10)12(21)22-2/h3-6H,7H2,1-2H3,(H,16,20)(H,15,17,19)
InChIKeyIAOSUOVHHDOVPF-UHFFFAOYSA-N
XLogP2.01
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.01
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 methyl 4-[[2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate (CID 2295719) is methyl 4-[[2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nnc(NC(C)=O)s2)cc1.
What is the InChIKey of methyl 4-[[2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is IAOSUOVHHDOVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4S2/c1-8(19)15-13-17-18-14(24-13)23-7-11(20)16-10-5-3-9(4-6-10)12(21)22-2/h3-6H,7H2,1-2H3,(H,16,20)(H,15,17,19).
What are the key properties of methyl 4-[[2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 366.42 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 2295719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).