1,1-dioxo-N-(thian-4-ylmethyl)-1,2-benzothiazol-3-imine

C13H16N2O2S2 — CID 136966116

IUPAC1,1-dioxo-N-(thian-4-ylmethyl)-1,2-benzothiazol-3-imine
SMILESO=S1(=O)N/C(=N\CC2CCSCC2)c2ccccc21
InChIInChI=1S/C13H16N2O2S2/c16-19(17)12-4-2-1-3-11(12)13(15-19)14-9-10-5-7-18-8-6-10/h1-4,10H,5-9H2,(H,14,15)
InChIKeyDQJIMHJUVWRDFI-UHFFFAOYSA-N
MW296.42 g/mol
LogP1.87
Rot. Bonds2

About 1,1-dioxo-N-(thian-4-ylmethyl)-1,2-benzothiazol-3-imine

1,1-dioxo-N-(thian-4-ylmethyl)-1,2-benzothiazol-3-imine (PubChem CID 136966116) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 1,1-dioxo-N-(thian-4-ylmethyl)-1,2-benzothiazol-3-imine.

Molecular Properties

Compound Name1,1-dioxo-N-(thian-4-ylmethyl)-1,2-benzothiazol-3-imine
PubChem CID136966116
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Name1,1-dioxo-N-(thian-4-ylmethyl)-1,2-benzothiazol-3-imine
SMILESO=S1(=O)N/C(=N\CC2CCSCC2)c2ccccc21
InChIInChI=1S/C13H16N2O2S2/c16-19(17)12-4-2-1-3-11(12)13(15-19)14-9-10-5-7-18-8-6-10/h1-4,10H,5-9H2,(H,14,15)
InChIKeyDQJIMHJUVWRDFI-UHFFFAOYSA-N
XLogP1.87
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclopropylmethyl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135914900
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
N-cyclooctyl-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135935028
N-(1-adamantyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 135954932
N-[2-(benzenesulfonyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137262358
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 1,1-dioxo-N-(thian-4-ylmethyl)-1,2-benzothiazol-3-imine?
The IUPAC name of 1,1-dioxo-N-(thian-4-ylmethyl)-1,2-benzothiazol-3-imine (CID 136966116) is 1,1-dioxo-N-(thian-4-ylmethyl)-1,2-benzothiazol-3-imine.
What is the SMILES notation for 1,1-dioxo-N-(thian-4-ylmethyl)-1,2-benzothiazol-3-imine?
The canonical SMILES for 1,1-dioxo-N-(thian-4-ylmethyl)-1,2-benzothiazol-3-imine is O=S1(=O)N/C(=N\CC2CCSCC2)c2ccccc21.
What is the InChIKey of 1,1-dioxo-N-(thian-4-ylmethyl)-1,2-benzothiazol-3-imine?
The InChIKey is DQJIMHJUVWRDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c16-19(17)12-4-2-1-3-11(12)13(15-19)14-9-10-5-7-18-8-6-10/h1-4,10H,5-9H2,(H,14,15).
What are the key properties of 1,1-dioxo-N-(thian-4-ylmethyl)-1,2-benzothiazol-3-imine?
1,1-dioxo-N-(thian-4-ylmethyl)-1,2-benzothiazol-3-imine has a molecular weight of 296.42 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(thian-4-ylmethyl)-1,2-benzothiazol-3-imine is sourced from PubChem (CID 136966116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).