2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide

C17H15N3O2S2 — CID 6888395

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide
SMILESCC(/C=N/NC(=O)CSc1nc2ccccc2s1)=C\c1ccco1
InChIInChI=1S/C17H15N3O2S2/c1-12(9-13-5-4-8-22-13)10-18-20-16(21)11-23-17-19-14-6-2-3-7-15(14)24-17/h2-10H,11H2,1H3,(H,20,21)/b12-9+,18-10+
InChIKeyGOSHICJFRHPLIL-QLEPDINUSA-N
MW357.46 g/mol
LogP4.19
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide (PubChem CID 6888395) has the molecular formula C17H15N3O2S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide
PubChem CID6888395
Molecular FormulaC17H15N3O2S2
Molecular Weight357.46 g/mol
Exact Mass357.06
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide
SMILESCC(/C=N/NC(=O)CSc1nc2ccccc2s1)=C\c1ccco1
InChIInChI=1S/C17H15N3O2S2/c1-12(9-13-5-4-8-22-13)10-18-20-16(21)11-23-17-19-14-6-2-3-7-15(14)24-17/h2-10H,11H2,1H3,(H,20,21)/b12-9+,18-10+
InChIKeyGOSHICJFRHPLIL-QLEPDINUSA-N
XLogP4.19
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 54.19
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)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide (CID 6888395) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide is CC(/C=N/NC(=O)CSc1nc2ccccc2s1)=C\c1ccco1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide?
The InChIKey is GOSHICJFRHPLIL-QLEPDINUSA-N. The full InChI is InChI=1S/C17H15N3O2S2/c1-12(9-13-5-4-8-22-13)10-18-20-16(21)11-23-17-19-14-6-2-3-7-15(14)24-17/h2-10H,11H2,1H3,(H,20,21)/b12-9+,18-10+.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide has a molecular weight of 357.46 g/mol, XLogP of 4.19, 6 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)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide is sourced from PubChem (CID 6888395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).