3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carbohydrazide

C14H13N3O2S2 — CID 106926276

IUPAC3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carbohydrazide
SMILESCc1coc(SCc2c(C(=O)NN)sc3ccccc23)n1
InChIInChI=1S/C14H13N3O2S2/c1-8-6-19-14(16-8)20-7-10-9-4-2-3-5-11(9)21-12(10)13(18)17-15/h2-6H,7,15H2,1H3,(H,17,18)
InChIKeyGADINMAWFMXZKW-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.09
Rot. Bonds4

About 3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carbohydrazide

3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carbohydrazide (PubChem CID 106926276) has the molecular formula C14H13N3O2S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carbohydrazide
PubChem CID106926276
Molecular FormulaC14H13N3O2S2
Molecular Weight319.41 g/mol
Exact Mass319.04
IUPAC Name3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carbohydrazide
SMILESCc1coc(SCc2c(C(=O)NN)sc3ccccc23)n1
InChIInChI=1S/C14H13N3O2S2/c1-8-6-19-14(16-8)20-7-10-9-4-2-3-5-11(9)21-12(10)13(18)17-15/h2-6H,7,15H2,1H3,(H,17,18)
InChIKeyGADINMAWFMXZKW-UHFFFAOYSA-N
XLogP3.09
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carbohydrazide (CID 106926276) is 3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carbohydrazide is Cc1coc(SCc2c(C(=O)NN)sc3ccccc23)n1.
What is the InChIKey of 3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carbohydrazide?
The InChIKey is GADINMAWFMXZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S2/c1-8-6-19-14(16-8)20-7-10-9-4-2-3-5-11(9)21-12(10)13(18)17-15/h2-6H,7,15H2,1H3,(H,17,18).
What are the key properties of 3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carbohydrazide?
3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carbohydrazide has a molecular weight of 319.41 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 106926276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).