2-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole

C9H10N4O2S3 — CID 18707534

IUPAC2-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole
SMILESCCCCc1nnc(Sc2ncc([N+](=O)[O-])s2)s1
InChIInChI=1S/C9H10N4O2S3/c1-2-3-4-6-11-12-9(16-6)18-8-10-5-7(17-8)13(14)15/h5H,2-4H2,1H3
InChIKeyITPOIHKLYPZAOS-UHFFFAOYSA-N
MW302.41 g/mol
LogP3.40
Rot. Bonds6

About 2-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole

2-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole (PubChem CID 18707534) has the molecular formula C9H10N4O2S3 and a molecular weight of 302.41 g/mol. Its IUPAC name is 2-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole
PubChem CID18707534
Molecular FormulaC9H10N4O2S3
Molecular Weight302.41 g/mol
Exact Mass302.00
IUPAC Name2-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole
SMILESCCCCc1nnc(Sc2ncc([N+](=O)[O-])s2)s1
InChIInChI=1S/C9H10N4O2S3/c1-2-3-4-6-11-12-9(16-6)18-8-10-5-7(17-8)13(14)15/h5H,2-4H2,1H3
InChIKeyITPOIHKLYPZAOS-UHFFFAOYSA-N
XLogP3.40
TPSA81.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', '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 2-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole (CID 18707534) is 2-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole is CCCCc1nnc(Sc2ncc([N+](=O)[O-])s2)s1.
What is the InChIKey of 2-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole?
The InChIKey is ITPOIHKLYPZAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2S3/c1-2-3-4-6-11-12-9(16-6)18-8-10-5-7(17-8)13(14)15/h5H,2-4H2,1H3.
What are the key properties of 2-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole?
2-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole has a molecular weight of 302.41 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 18707534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).