2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]acetamide

C15H13N3O2S2 — CID 6884330

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]acetamide
SMILESCc1ccc(/C=N/NC(=O)CSc2nc3ccccc3s2)o1
InChIInChI=1S/C15H13N3O2S2/c1-10-6-7-11(20-10)8-16-18-14(19)9-21-15-17-12-4-2-3-5-13(12)22-15/h2-8H,9H2,1H3,(H,18,19)/b16-8+
InChIKeyWWOMTDVKVSASDH-LZYBPNLTSA-N
MW331.42 g/mol
LogP3.44
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]acetamide (PubChem CID 6884330) has the molecular formula C15H13N3O2S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]acetamide
PubChem CID6884330
Molecular FormulaC15H13N3O2S2
Molecular Weight331.42 g/mol
Exact Mass331.04
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]acetamide
SMILESCc1ccc(/C=N/NC(=O)CSc2nc3ccccc3s2)o1
InChIInChI=1S/C15H13N3O2S2/c1-10-6-7-11(20-10)8-16-18-14(19)9-21-15-17-12-4-2-3-5-13(12)22-15/h2-8H,9H2,1H3,(H,18,19)/b16-8+
InChIKeyWWOMTDVKVSASDH-LZYBPNLTSA-N
XLogP3.44
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]acetamide (CID 6884330) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]acetamide is Cc1ccc(/C=N/NC(=O)CSc2nc3ccccc3s2)o1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]acetamide?
The InChIKey is WWOMTDVKVSASDH-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H13N3O2S2/c1-10-6-7-11(20-10)8-16-18-14(19)9-21-15-17-12-4-2-3-5-13(12)22-15/h2-8H,9H2,1H3,(H,18,19)/b16-8+.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]acetamide has a molecular weight of 331.42 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 6884330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).