6-ethoxy-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole

C12H9N3O3S3 — CID 44572562

IUPAC6-ethoxy-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole
SMILESCCOc1ccc2nc(Sc3ncc([N+](=O)[O-])s3)sc2c1
InChIInChI=1S/C12H9N3O3S3/c1-2-18-7-3-4-8-9(5-7)19-12(14-8)21-11-13-6-10(20-11)15(16)17/h3-6H,2H2,1H3
InChIKeyQTTLNQCZQAALHL-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.21
Rot. Bonds5

About 6-ethoxy-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole

6-ethoxy-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole (PubChem CID 44572562) has the molecular formula C12H9N3O3S3 and a molecular weight of 339.42 g/mol. Its IUPAC name is 6-ethoxy-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-ethoxy-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole
PubChem CID44572562
Molecular FormulaC12H9N3O3S3
Molecular Weight339.42 g/mol
Exact Mass338.98
IUPAC Name6-ethoxy-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole
SMILESCCOc1ccc2nc(Sc3ncc([N+](=O)[O-])s3)sc2c1
InChIInChI=1S/C12H9N3O3S3/c1-2-18-7-3-4-8-9(5-7)19-12(14-8)21-11-13-6-10(20-11)15(16)17/h3-6H,2H2,1H3
InChIKeyQTTLNQCZQAALHL-UHFFFAOYSA-N
XLogP4.21
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.21
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 6-ethoxy-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole?
The IUPAC name of 6-ethoxy-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole (CID 44572562) is 6-ethoxy-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 6-ethoxy-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole?
The canonical SMILES for 6-ethoxy-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole is CCOc1ccc2nc(Sc3ncc([N+](=O)[O-])s3)sc2c1.
What is the InChIKey of 6-ethoxy-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole?
The InChIKey is QTTLNQCZQAALHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3S3/c1-2-18-7-3-4-8-9(5-7)19-12(14-8)21-11-13-6-10(20-11)15(16)17/h3-6H,2H2,1H3.
What are the key properties of 6-ethoxy-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole?
6-ethoxy-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole has a molecular weight of 339.42 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 44572562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).