2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-furan-2-ylmethylideneamino]acetamide

C14H11N3O2S2 — CID 7245203

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-furan-2-ylmethylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2s1)N/N=C/c1ccco1
InChIInChI=1S/C14H11N3O2S2/c18-13(17-15-8-10-4-3-7-19-10)9-20-14-16-11-5-1-2-6-12(11)21-14/h1-8H,9H2,(H,17,18)/b15-8+
InChIKeyNDDBMCLOJKONSH-OVCLIPMQSA-N
MW317.40 g/mol
LogP3.13
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-furan-2-ylmethylideneamino]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-furan-2-ylmethylideneamino]acetamide (PubChem CID 7245203) has the molecular formula C14H11N3O2S2 and a molecular weight of 317.40 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-furan-2-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-furan-2-ylmethylideneamino]acetamide
PubChem CID7245203
Molecular FormulaC14H11N3O2S2
Molecular Weight317.40 g/mol
Exact Mass317.03
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-furan-2-ylmethylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2s1)N/N=C/c1ccco1
InChIInChI=1S/C14H11N3O2S2/c18-13(17-15-8-10-4-3-7-19-10)9-20-14-16-11-5-1-2-6-12(11)21-14/h1-8H,9H2,(H,17,18)/b15-8+
InChIKeyNDDBMCLOJKONSH-OVCLIPMQSA-N
XLogP3.13
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 53.13
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)-furan-2-ylmethylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-furan-2-ylmethylideneamino]acetamide (CID 7245203) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-furan-2-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-furan-2-ylmethylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-furan-2-ylmethylideneamino]acetamide is O=C(CSc1nc2ccccc2s1)N/N=C/c1ccco1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-furan-2-ylmethylideneamino]acetamide?
The InChIKey is NDDBMCLOJKONSH-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H11N3O2S2/c18-13(17-15-8-10-4-3-7-19-10)9-20-14-16-11-5-1-2-6-12(11)21-14/h1-8H,9H2,(H,17,18)/b15-8+.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-furan-2-ylmethylideneamino]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-furan-2-ylmethylideneamino]acetamide has a molecular weight of 317.40 g/mol, XLogP of 3.13, 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)-furan-2-ylmethylideneamino]acetamide is sourced from PubChem (CID 7245203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).