ethyl N-(5-phenylthiadiazol-4-yl)carbamate;5-phenylthiadiazole-4-carbonyl azide

C20H16N8O3S2 — CID 157169201

IUPACethyl N-(5-phenylthiadiazol-4-yl)carbamate;5-phenylthiadiazole-4-carbonyl azide
SMILESCCOC(=O)Nc1nnsc1-c1ccccc1.[N-]=[N+]=NC(=O)c1nnsc1-c1ccccc1
InChIInChI=1S/C11H11N3O2S.C9H5N5OS/c1-2-16-11(15)12-10-9(17-14-13-10)8-6-4-3-5-7-8;10-13-12-9(15)7-8(16-14-11-7)6-4-2-1-3-5-6/h3-7H,2H2,1H3,(H,12,15);1-5H
InChIKeyANGKLDQBHSVOKC-UHFFFAOYSA-N
MW480.54 g/mol
LogP5.43
Rot. Bonds5

About ethyl N-(5-phenylthiadiazol-4-yl)carbamate;5-phenylthiadiazole-4-carbonyl azide

ethyl N-(5-phenylthiadiazol-4-yl)carbamate;5-phenylthiadiazole-4-carbonyl azide (PubChem CID 157169201) has the molecular formula C20H16N8O3S2 and a molecular weight of 480.54 g/mol. Its IUPAC name is ethyl N-(5-phenylthiadiazol-4-yl)carbamate;5-phenylthiadiazole-4-carbonyl azide.

Molecular Properties

Compound Nameethyl N-(5-phenylthiadiazol-4-yl)carbamate;5-phenylthiadiazole-4-carbonyl azide
PubChem CID157169201
Molecular FormulaC20H16N8O3S2
Molecular Weight480.54 g/mol
Exact Mass480.08
IUPAC Nameethyl N-(5-phenylthiadiazol-4-yl)carbamate;5-phenylthiadiazole-4-carbonyl azide
SMILESCCOC(=O)Nc1nnsc1-c1ccccc1.[N-]=[N+]=NC(=O)c1nnsc1-c1ccccc1
InChIInChI=1S/C11H11N3O2S.C9H5N5OS/c1-2-16-11(15)12-10-9(17-14-13-10)8-6-4-3-5-7-8;10-13-12-9(15)7-8(16-14-11-7)6-4-2-1-3-5-6/h3-7H,2H2,1H3,(H,12,15);1-5H
InChIKeyANGKLDQBHSVOKC-UHFFFAOYSA-N
XLogP5.43
TPSA155.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.54
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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ethyl N-(3-methyl-4-phenyl-1,2-oxazol-5-yl)carbamate
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ethyl N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 74982527

Frequently Asked Questions

What is the IUPAC name of ethyl N-(5-phenylthiadiazol-4-yl)carbamate;5-phenylthiadiazole-4-carbonyl azide?
The IUPAC name of ethyl N-(5-phenylthiadiazol-4-yl)carbamate;5-phenylthiadiazole-4-carbonyl azide (CID 157169201) is ethyl N-(5-phenylthiadiazol-4-yl)carbamate;5-phenylthiadiazole-4-carbonyl azide.
What is the SMILES notation for ethyl N-(5-phenylthiadiazol-4-yl)carbamate;5-phenylthiadiazole-4-carbonyl azide?
The canonical SMILES for ethyl N-(5-phenylthiadiazol-4-yl)carbamate;5-phenylthiadiazole-4-carbonyl azide is CCOC(=O)Nc1nnsc1-c1ccccc1.[N-]=[N+]=NC(=O)c1nnsc1-c1ccccc1.
What is the InChIKey of ethyl N-(5-phenylthiadiazol-4-yl)carbamate;5-phenylthiadiazole-4-carbonyl azide?
The InChIKey is ANGKLDQBHSVOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S.C9H5N5OS/c1-2-16-11(15)12-10-9(17-14-13-10)8-6-4-3-5-7-8;10-13-12-9(15)7-8(16-14-11-7)6-4-2-1-3-5-6/h3-7H,2H2,1H3,(H,12,15);1-5H.
What are the key properties of ethyl N-(5-phenylthiadiazol-4-yl)carbamate;5-phenylthiadiazole-4-carbonyl azide?
ethyl N-(5-phenylthiadiazol-4-yl)carbamate;5-phenylthiadiazole-4-carbonyl azide has a molecular weight of 480.54 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(5-phenylthiadiazol-4-yl)carbamate;5-phenylthiadiazole-4-carbonyl azide is sourced from PubChem (CID 157169201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).