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

C18H15N3OS2 — CID 6871206

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
SMILESO=C(CSc1nc2ccccc2s1)N/N=C/C=C/c1ccccc1
InChIInChI=1S/C18H15N3OS2/c22-17(21-19-12-6-9-14-7-2-1-3-8-14)13-23-18-20-15-10-4-5-11-16(15)24-18/h1-12H,13H2,(H,21,22)/b9-6+,19-12+
InChIKeyIFKYKGJHXRRTER-YKIVCEQRSA-N
MW353.47 g/mol
LogP4.20
Rot. Bonds6

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

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide (PubChem CID 6871206) has the molecular formula C18H15N3OS2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
PubChem CID6871206
Molecular FormulaC18H15N3OS2
Molecular Weight353.47 g/mol
Exact Mass353.07
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
SMILESO=C(CSc1nc2ccccc2s1)N/N=C/C=C/c1ccccc1
InChIInChI=1S/C18H15N3OS2/c22-17(21-19-12-6-9-14-7-2-1-3-8-14)13-23-18-20-15-10-4-5-11-16(15)24-18/h1-12H,13H2,(H,21,22)/b9-6+,19-12+
InChIKeyIFKYKGJHXRRTER-YKIVCEQRSA-N
XLogP4.20
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-phenylprop-2-enylidene]amino]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide (CID 6871206) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide is O=C(CSc1nc2ccccc2s1)N/N=C/C=C/c1ccccc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide?
The InChIKey is IFKYKGJHXRRTER-YKIVCEQRSA-N. The full InChI is InChI=1S/C18H15N3OS2/c22-17(21-19-12-6-9-14-7-2-1-3-8-14)13-23-18-20-15-10-4-5-11-16(15)24-18/h1-12H,13H2,(H,21,22)/b9-6+,19-12+.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide has a molecular weight of 353.47 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide is sourced from PubChem (CID 6871206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).