2-(2-tert-butylphenyl)sulfanyl-5-nitro-1,3-thiazole

C13H14N2O2S2 — CID 173319985

IUPAC2-(2-tert-butylphenyl)sulfanyl-5-nitro-1,3-thiazole
SMILESCC(C)(C)c1ccccc1Sc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C13H14N2O2S2/c1-13(2,3)9-6-4-5-7-10(9)18-12-14-8-11(19-12)15(16)17/h4-8H,1-3H3
InChIKeyCGIUENQSOPGZOM-UHFFFAOYSA-N
MW294.40 g/mol
LogP4.50
Rot. Bonds3

About 2-(2-tert-butylphenyl)sulfanyl-5-nitro-1,3-thiazole

2-(2-tert-butylphenyl)sulfanyl-5-nitro-1,3-thiazole (PubChem CID 173319985) has the molecular formula C13H14N2O2S2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 2-(2-tert-butylphenyl)sulfanyl-5-nitro-1,3-thiazole.

Molecular Properties

Compound Name2-(2-tert-butylphenyl)sulfanyl-5-nitro-1,3-thiazole
PubChem CID173319985
Molecular FormulaC13H14N2O2S2
Molecular Weight294.40 g/mol
Exact Mass294.05
IUPAC Name2-(2-tert-butylphenyl)sulfanyl-5-nitro-1,3-thiazole
SMILESCC(C)(C)c1ccccc1Sc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C13H14N2O2S2/c1-13(2,3)9-6-4-5-7-10(9)18-12-14-8-11(19-12)15(16)17/h4-8H,1-3H3
InChIKeyCGIUENQSOPGZOM-UHFFFAOYSA-N
XLogP4.50
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-tert-butylphenyl)sulfanyl-5-nitro-1,3-thiazole?
The IUPAC name of 2-(2-tert-butylphenyl)sulfanyl-5-nitro-1,3-thiazole (CID 173319985) is 2-(2-tert-butylphenyl)sulfanyl-5-nitro-1,3-thiazole.
What is the SMILES notation for 2-(2-tert-butylphenyl)sulfanyl-5-nitro-1,3-thiazole?
The canonical SMILES for 2-(2-tert-butylphenyl)sulfanyl-5-nitro-1,3-thiazole is CC(C)(C)c1ccccc1Sc1ncc([N+](=O)[O-])s1.
What is the InChIKey of 2-(2-tert-butylphenyl)sulfanyl-5-nitro-1,3-thiazole?
The InChIKey is CGIUENQSOPGZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S2/c1-13(2,3)9-6-4-5-7-10(9)18-12-14-8-11(19-12)15(16)17/h4-8H,1-3H3.
What are the key properties of 2-(2-tert-butylphenyl)sulfanyl-5-nitro-1,3-thiazole?
2-(2-tert-butylphenyl)sulfanyl-5-nitro-1,3-thiazole has a molecular weight of 294.40 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylphenyl)sulfanyl-5-nitro-1,3-thiazole is sourced from PubChem (CID 173319985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).