2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]acetamide

C16H15N3OS2 — CID 99643868

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]acetamide
SMILESO=C(CSc1nc2ccccc2s1)N/N=C1\C[C@@H]2C=CC[C@@H]12
InChIInChI=1S/C16H15N3OS2/c20-15(19-18-13-8-10-4-3-5-11(10)13)9-21-16-17-12-6-1-2-7-14(12)22-16/h1-4,6-7,10-11H,5,8-9H2,(H,19,20)/b18-13+/t10-,11+/m0/s1
InChIKeyWXDJVUBAJRYXDR-WNYFIRAASA-N
MW329.45 g/mol
LogP3.46
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]acetamide (PubChem CID 99643868) has the molecular formula C16H15N3OS2 and a molecular weight of 329.45 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]acetamide
PubChem CID99643868
Molecular FormulaC16H15N3OS2
Molecular Weight329.45 g/mol
Exact Mass329.07
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]acetamide
SMILESO=C(CSc1nc2ccccc2s1)N/N=C1\C[C@@H]2C=CC[C@@H]12
InChIInChI=1S/C16H15N3OS2/c20-15(19-18-13-8-10-4-3-5-11(10)13)9-21-16-17-12-6-1-2-7-14(12)22-16/h1-4,6-7,10-11H,5,8-9H2,(H,19,20)/b18-13+/t10-,11+/m0/s1
InChIKeyWXDJVUBAJRYXDR-WNYFIRAASA-N
XLogP3.46
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]acetamide
CID 9030880
N-[(E)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 30180715
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-hydroxycyclohexyl)acetamide
CID 43388703
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1S,2S)-2-hydroxycyclohexyl]acetamide
CID 104956958
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-naphthalen-2-ylmethylideneamino]acetamide
CID 5436402
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 40617475
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 1386193
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(hex-5-en-2-ylideneamino)acetamide
CID 2878154
2-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclopentyloxyacetamide
CID 83202439
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(4-phenylphenyl)ethylideneamino]acetamide
CID 6184613
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6877463
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
CID 5340424

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]acetamide (CID 99643868) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]acetamide is O=C(CSc1nc2ccccc2s1)N/N=C1\C[C@@H]2C=CC[C@@H]12.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]acetamide?
The InChIKey is WXDJVUBAJRYXDR-WNYFIRAASA-N. The full InChI is InChI=1S/C16H15N3OS2/c20-15(19-18-13-8-10-4-3-5-11(10)13)9-21-16-17-12-6-1-2-7-14(12)22-16/h1-4,6-7,10-11H,5,8-9H2,(H,19,20)/b18-13+/t10-,11+/m0/s1.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]acetamide has a molecular weight of 329.45 g/mol, XLogP of 3.46, 4 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)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]acetamide is sourced from PubChem (CID 99643868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).