N-benzyl-1,1-dioxo-1,2-benzothiazol-3-imine

C14H12N2O2S — CID 135401644

IUPACN-benzyl-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESO=S1(=O)N/C(=N\Cc2ccccc2)c2ccccc21
InChIInChI=1S/C14H12N2O2S/c17-19(18)13-9-5-4-8-12(13)14(16-19)15-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)
InChIKeyKOHXVVACOFWROT-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.93
Rot. Bonds2

About N-benzyl-1,1-dioxo-1,2-benzothiazol-3-imine

N-benzyl-1,1-dioxo-1,2-benzothiazol-3-imine (PubChem CID 135401644) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is N-benzyl-1,1-dioxo-1,2-benzothiazol-3-imine.

Molecular Properties

Compound NameN-benzyl-1,1-dioxo-1,2-benzothiazol-3-imine
PubChem CID135401644
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC NameN-benzyl-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESO=S1(=O)N/C(=N\Cc2ccccc2)c2ccccc21
InChIInChI=1S/C14H12N2O2S/c17-19(18)13-9-5-4-8-12(13)14(16-19)15-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)
InChIKeyKOHXVVACOFWROT-UHFFFAOYSA-N
XLogP1.93
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135401812
N-(cyclopropylmethyl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135914900
1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine
CID 135452609
N-[(3-fluoro-5-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137276020
N-[2-(benzenesulfonyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137262358
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
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1,1-difluoropropan-2-ol
CID 136794774
2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]acetic acid
CID 135952298
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136794518
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-hydroxypropanamide
CID 136849669
N-(2-benzylsulfanylethyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135703429

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1,1-dioxo-1,2-benzothiazol-3-imine?
The IUPAC name of N-benzyl-1,1-dioxo-1,2-benzothiazol-3-imine (CID 135401644) is N-benzyl-1,1-dioxo-1,2-benzothiazol-3-imine.
What is the SMILES notation for N-benzyl-1,1-dioxo-1,2-benzothiazol-3-imine?
The canonical SMILES for N-benzyl-1,1-dioxo-1,2-benzothiazol-3-imine is O=S1(=O)N/C(=N\Cc2ccccc2)c2ccccc21.
What is the InChIKey of N-benzyl-1,1-dioxo-1,2-benzothiazol-3-imine?
The InChIKey is KOHXVVACOFWROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c17-19(18)13-9-5-4-8-12(13)14(16-19)15-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16).
What are the key properties of N-benzyl-1,1-dioxo-1,2-benzothiazol-3-imine?
N-benzyl-1,1-dioxo-1,2-benzothiazol-3-imine has a molecular weight of 272.33 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1,1-dioxo-1,2-benzothiazol-3-imine is sourced from PubChem (CID 135401644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).