N-(cyclopropylmethyl)-1,1-dioxo-1,2-benzothiazol-3-imine

C11H12N2O2S — CID 135914900

IUPACN-(cyclopropylmethyl)-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESO=S1(=O)N/C(=N\CC2CC2)c2ccccc21
InChIInChI=1S/C11H12N2O2S/c14-16(15)10-4-2-1-3-9(10)11(13-16)12-7-8-5-6-8/h1-4,8H,5-7H2,(H,12,13)
InChIKeyFGQFWTRVCUQVCY-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.14
Rot. Bonds2

About N-(cyclopropylmethyl)-1,1-dioxo-1,2-benzothiazol-3-imine

N-(cyclopropylmethyl)-1,1-dioxo-1,2-benzothiazol-3-imine (PubChem CID 135914900) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-1,1-dioxo-1,2-benzothiazol-3-imine.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-1,1-dioxo-1,2-benzothiazol-3-imine
PubChem CID135914900
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC NameN-(cyclopropylmethyl)-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESO=S1(=O)N/C(=N\CC2CC2)c2ccccc21
InChIInChI=1S/C11H12N2O2S/c14-16(15)10-4-2-1-3-9(10)11(13-16)12-7-8-5-6-8/h1-4,8H,5-7H2,(H,12,13)
InChIKeyFGQFWTRVCUQVCY-UHFFFAOYSA-N
XLogP1.14
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.14
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

1,1-dioxo-N-(thian-4-ylmethyl)-1,2-benzothiazol-3-imine
CID 136966116
N-benzyl-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135401644
1,1-dioxo-N-[[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]-1,2-benzothiazol-3-imine
CID 135897522
1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine
CID 135452609
N-(cyclobutylmethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 135880752
N-[(1-methylsulfanylcyclopropyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136872422
1,1-dioxo-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-1,2-benzothiazol-3-imine
CID 136879285
N-cyclooctyl-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135935028
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone
CID 137030066
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1,1-difluoropropan-2-ol
CID 136794774
N-cyclohexyl-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135678152
6-chloro-1,1-dioxo-N-(spiro[2.3]hexan-5-ylmethyl)-1,2-benzothiazol-3-imine
CID 167759954

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-1,1-dioxo-1,2-benzothiazol-3-imine?
The IUPAC name of N-(cyclopropylmethyl)-1,1-dioxo-1,2-benzothiazol-3-imine (CID 135914900) is N-(cyclopropylmethyl)-1,1-dioxo-1,2-benzothiazol-3-imine.
What is the SMILES notation for N-(cyclopropylmethyl)-1,1-dioxo-1,2-benzothiazol-3-imine?
The canonical SMILES for N-(cyclopropylmethyl)-1,1-dioxo-1,2-benzothiazol-3-imine is O=S1(=O)N/C(=N\CC2CC2)c2ccccc21.
What is the InChIKey of N-(cyclopropylmethyl)-1,1-dioxo-1,2-benzothiazol-3-imine?
The InChIKey is FGQFWTRVCUQVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c14-16(15)10-4-2-1-3-9(10)11(13-16)12-7-8-5-6-8/h1-4,8H,5-7H2,(H,12,13).
What are the key properties of N-(cyclopropylmethyl)-1,1-dioxo-1,2-benzothiazol-3-imine?
N-(cyclopropylmethyl)-1,1-dioxo-1,2-benzothiazol-3-imine has a molecular weight of 236.30 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-1,1-dioxo-1,2-benzothiazol-3-imine is sourced from PubChem (CID 135914900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).