5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitrobenzaldehyde

C10H7N3O3S2 — CID 114057943

IUPAC5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitrobenzaldehyde
SMILESCc1nnc(Sc2ccc([N+](=O)[O-])c(C=O)c2)s1
InChIInChI=1S/C10H7N3O3S2/c1-6-11-12-10(17-6)18-8-2-3-9(13(15)16)7(4-8)5-14/h2-5H,1H3
InChIKeyKYNGNVNUCDYRBY-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.72
Rot. Bonds4

About 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitrobenzaldehyde

5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitrobenzaldehyde (PubChem CID 114057943) has the molecular formula C10H7N3O3S2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitrobenzaldehyde.

Molecular Properties

Compound Name5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitrobenzaldehyde
PubChem CID114057943
Molecular FormulaC10H7N3O3S2
Molecular Weight281.32 g/mol
Exact Mass280.99
IUPAC Name5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitrobenzaldehyde
SMILESCc1nnc(Sc2ccc([N+](=O)[O-])c(C=O)c2)s1
InChIInChI=1S/C10H7N3O3S2/c1-6-11-12-10(17-6)18-8-2-3-9(13(15)16)7(4-8)5-14/h2-5H,1H3
InChIKeyKYNGNVNUCDYRBY-UHFFFAOYSA-N
XLogP2.72
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitrobenzaldehyde?
The IUPAC name of 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitrobenzaldehyde (CID 114057943) is 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitrobenzaldehyde.
What is the SMILES notation for 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitrobenzaldehyde?
The canonical SMILES for 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitrobenzaldehyde is Cc1nnc(Sc2ccc([N+](=O)[O-])c(C=O)c2)s1.
What is the InChIKey of 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitrobenzaldehyde?
The InChIKey is KYNGNVNUCDYRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O3S2/c1-6-11-12-10(17-6)18-8-2-3-9(13(15)16)7(4-8)5-14/h2-5H,1H3.
What are the key properties of 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitrobenzaldehyde?
5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitrobenzaldehyde has a molecular weight of 281.32 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitrobenzaldehyde is sourced from PubChem (CID 114057943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).