4-[5-(azidomethyl)-3,4-dichlorothiophen-2-yl]thiadiazole

C7H3Cl2N5S2 — CID 169490521

IUPAC4-[5-(azidomethyl)-3,4-dichlorothiophen-2-yl]thiadiazole
SMILES[N-]=[N+]=NCc1sc(-c2csnn2)c(Cl)c1Cl
InChIInChI=1S/C7H3Cl2N5S2/c8-5-4(1-11-13-10)16-7(6(5)9)3-2-15-14-12-3/h2H,1H2
InChIKeyDQSHXGQBTMPDMX-UHFFFAOYSA-N
MW292.18 g/mol
LogP4.38
Rot. Bonds3

About 4-[5-(azidomethyl)-3,4-dichlorothiophen-2-yl]thiadiazole

4-[5-(azidomethyl)-3,4-dichlorothiophen-2-yl]thiadiazole (PubChem CID 169490521) has the molecular formula C7H3Cl2N5S2 and a molecular weight of 292.18 g/mol. Its IUPAC name is 4-[5-(azidomethyl)-3,4-dichlorothiophen-2-yl]thiadiazole.

Molecular Properties

Compound Name4-[5-(azidomethyl)-3,4-dichlorothiophen-2-yl]thiadiazole
PubChem CID169490521
Molecular FormulaC7H3Cl2N5S2
Molecular Weight292.18 g/mol
Exact Mass290.92
IUPAC Name4-[5-(azidomethyl)-3,4-dichlorothiophen-2-yl]thiadiazole
SMILES[N-]=[N+]=NCc1sc(-c2csnn2)c(Cl)c1Cl
InChIInChI=1S/C7H3Cl2N5S2/c8-5-4(1-11-13-10)16-7(6(5)9)3-2-15-14-12-3/h2H,1H2
InChIKeyDQSHXGQBTMPDMX-UHFFFAOYSA-N
XLogP4.38
TPSA74.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-[5-(azidomethyl)-3,4-dichlorothiophen-2-yl]thiadiazole?
The IUPAC name of 4-[5-(azidomethyl)-3,4-dichlorothiophen-2-yl]thiadiazole (CID 169490521) is 4-[5-(azidomethyl)-3,4-dichlorothiophen-2-yl]thiadiazole.
What is the SMILES notation for 4-[5-(azidomethyl)-3,4-dichlorothiophen-2-yl]thiadiazole?
The canonical SMILES for 4-[5-(azidomethyl)-3,4-dichlorothiophen-2-yl]thiadiazole is [N-]=[N+]=NCc1sc(-c2csnn2)c(Cl)c1Cl.
What is the InChIKey of 4-[5-(azidomethyl)-3,4-dichlorothiophen-2-yl]thiadiazole?
The InChIKey is DQSHXGQBTMPDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl2N5S2/c8-5-4(1-11-13-10)16-7(6(5)9)3-2-15-14-12-3/h2H,1H2.
What are the key properties of 4-[5-(azidomethyl)-3,4-dichlorothiophen-2-yl]thiadiazole?
4-[5-(azidomethyl)-3,4-dichlorothiophen-2-yl]thiadiazole has a molecular weight of 292.18 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(azidomethyl)-3,4-dichlorothiophen-2-yl]thiadiazole is sourced from PubChem (CID 169490521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).