2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]acetamide

C16H16N4OS — CID 9030880

IUPAC2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]acetamide
SMILESO=C(CNc1nc2ccccc2s1)N/N=C1/C[C@H]2C=CC[C@H]12
InChIInChI=1S/C16H16N4OS/c21-15(20-19-13-8-10-4-3-5-11(10)13)9-17-16-18-12-6-1-2-7-14(12)22-16/h1-4,6-7,10-11H,5,8-9H2,(H,17,18)(H,20,21)/b19-13-/t10-,11+/m1/s1
InChIKeySYZNHHQVKYBJOL-AQIRGBNCSA-N
MW312.40 g/mol
LogP2.78
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]acetamide

2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]acetamide (PubChem CID 9030880) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]acetamide
PubChem CID9030880
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]acetamide
SMILESO=C(CNc1nc2ccccc2s1)N/N=C1/C[C@H]2C=CC[C@H]12
InChIInChI=1S/C16H16N4OS/c21-15(20-19-13-8-10-4-3-5-11(10)13)9-17-16-18-12-6-1-2-7-14(12)22-16/h1-4,6-7,10-11H,5,8-9H2,(H,17,18)(H,20,21)/b19-13-/t10-,11+/m1/s1
InChIKeySYZNHHQVKYBJOL-AQIRGBNCSA-N
XLogP2.78
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.78
H-Bond Donors ≤ 52
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-ylsulfanyl)-N-[(E)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]acetamide
CID 99643868
N-(6-bicyclo[3.2.0]hept-2-enylideneamino)-2-phenylacetamide
CID 3745194
N-[(E)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 30180714
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-ylamino)-N-(pentan-3-ylideneamino)acetamide
CID 9030710
ethyl 4-[[2-(1,3-benzothiazol-2-ylamino)acetyl]hydrazinylidene]piperidine-1-carboxylate
CID 9030687
2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135771298
2-(1,3-benzothiazol-2-ylamino)-1-pyrrolidin-1-ylethanone
CID 112683781
2-(1,3-benzothiazol-2-ylamino)-N-(2-methylpropyl)acetamide
CID 113219085
2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-thiophen-2-ylpropylideneamino]acetamide
CID 9031058
2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-(4-methoxyphenyl)propylideneamino]acetamide
CID 9031304
2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]acetamide
CID 9030524

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]acetamide (CID 9030880) is 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]acetamide is O=C(CNc1nc2ccccc2s1)N/N=C1/C[C@H]2C=CC[C@H]12.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]acetamide?
The InChIKey is SYZNHHQVKYBJOL-AQIRGBNCSA-N. The full InChI is InChI=1S/C16H16N4OS/c21-15(20-19-13-8-10-4-3-5-11(10)13)9-17-16-18-12-6-1-2-7-14(12)22-16/h1-4,6-7,10-11H,5,8-9H2,(H,17,18)(H,20,21)/b19-13-/t10-,11+/m1/s1.
What are the key properties of 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]acetamide?
2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]acetamide has a molecular weight of 312.40 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]acetamide is sourced from PubChem (CID 9030880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).