N-[2-(cyclopenten-1-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine

C14H16N2O2S — CID 136713678

IUPACN-[2-(cyclopenten-1-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESO=S1(=O)N/C(=N\CCC2=CCCC2)c2ccccc21
InChIInChI=1S/C14H16N2O2S/c17-19(18)13-8-4-3-7-12(13)14(16-19)15-10-9-11-5-1-2-6-11/h3-5,7-8H,1-2,6,9-10H2,(H,15,16)
InChIKeyCYTYXEWZWWYHGV-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.23
Rot. Bonds3

About N-[2-(cyclopenten-1-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine

N-[2-(cyclopenten-1-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine (PubChem CID 136713678) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is N-[2-(cyclopenten-1-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine.

Molecular Properties

Compound NameN-[2-(cyclopenten-1-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
PubChem CID136713678
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC NameN-[2-(cyclopenten-1-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESO=S1(=O)N/C(=N\CCC2=CCCC2)c2ccccc21
InChIInChI=1S/C14H16N2O2S/c17-19(18)13-8-4-3-7-12(13)14(16-19)15-10-9-11-5-1-2-6-11/h3-5,7-8H,1-2,6,9-10H2,(H,15,16)
InChIKeyCYTYXEWZWWYHGV-UHFFFAOYSA-N
XLogP2.23
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137273684
1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine
CID 135452609
N-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136924671
1,1-dioxo-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-1,2-benzothiazol-3-imine
CID 136879285
N-[2-(benzenesulfonyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137262358
5-(3-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine
CID 135810014
N-cyclohexyl-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135678152
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
CID 135883410
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-methylpropanoate
CID 135404021
1,1-dioxo-N-(thian-4-ylmethyl)-1,2-benzothiazol-3-imine
CID 136966116
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylethyl)butanamide
CID 135976908
N-[3-(2-methylpropoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136818972

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopenten-1-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The IUPAC name of N-[2-(cyclopenten-1-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine (CID 136713678) is N-[2-(cyclopenten-1-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine.
What is the SMILES notation for N-[2-(cyclopenten-1-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The canonical SMILES for N-[2-(cyclopenten-1-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine is O=S1(=O)N/C(=N\CCC2=CCCC2)c2ccccc21.
What is the InChIKey of N-[2-(cyclopenten-1-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The InChIKey is CYTYXEWZWWYHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c17-19(18)13-8-4-3-7-12(13)14(16-19)15-10-9-11-5-1-2-6-11/h3-5,7-8H,1-2,6,9-10H2,(H,15,16).
What are the key properties of N-[2-(cyclopenten-1-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
N-[2-(cyclopenten-1-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine has a molecular weight of 276.36 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopenten-1-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine is sourced from PubChem (CID 136713678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).