1,1-dioxo-N-(1-thiophen-2-ylethyl)-1,2-benzothiazol-3-imine

C13H12N2O2S2 — CID 135665519

IUPAC1,1-dioxo-N-(1-thiophen-2-ylethyl)-1,2-benzothiazol-3-imine
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)c1cccs1
InChIInChI=1S/C13H12N2O2S2/c1-9(11-6-4-8-18-11)14-13-10-5-2-3-7-12(10)19(16,17)15-13/h2-9H,1H3,(H,14,15)
InChIKeyPFSPTQDXCXNLMM-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.55
Rot. Bonds2

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

1,1-dioxo-N-(1-thiophen-2-ylethyl)-1,2-benzothiazol-3-imine (PubChem CID 135665519) has the molecular formula C13H12N2O2S2 and a molecular weight of 292.38 g/mol. Its IUPAC name is 1,1-dioxo-N-(1-thiophen-2-ylethyl)-1,2-benzothiazol-3-imine.

Molecular Properties

Compound Name1,1-dioxo-N-(1-thiophen-2-ylethyl)-1,2-benzothiazol-3-imine
PubChem CID135665519
Molecular FormulaC13H12N2O2S2
Molecular Weight292.38 g/mol
Exact Mass292.03
IUPAC Name1,1-dioxo-N-(1-thiophen-2-ylethyl)-1,2-benzothiazol-3-imine
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)c1cccs1
InChIInChI=1S/C13H12N2O2S2/c1-9(11-6-4-8-18-11)14-13-10-5-2-3-7-12(10)19(16,17)15-13/h2-9H,1H3,(H,14,15)
InChIKeyPFSPTQDXCXNLMM-UHFFFAOYSA-N
XLogP2.55
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.55
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

1,1-dioxo-N-(1-phenylethyl)-1,2-benzothiazol-3-imine
CID 135440745
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-thiophen-2-ylpropan-1-ol
CID 137249028
1,1-dioxo-N-(1-pyridin-4-ylethyl)-1,2-benzothiazol-3-imine
CID 135893857
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]propanamide
CID 136820349
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 135680039
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135597873
3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-methylamino]-2-methylpropanoic acid
CID 136995324
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 135901543
methyl 3-[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]-3-thiophen-2-ylpropanoate
CID 135960853
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate
CID 135794826
N-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide
CID 135883976
(4-methylphenyl)methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135596377

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(1-thiophen-2-ylethyl)-1,2-benzothiazol-3-imine?
The IUPAC name of 1,1-dioxo-N-(1-thiophen-2-ylethyl)-1,2-benzothiazol-3-imine (CID 135665519) is 1,1-dioxo-N-(1-thiophen-2-ylethyl)-1,2-benzothiazol-3-imine.
What is the SMILES notation for 1,1-dioxo-N-(1-thiophen-2-ylethyl)-1,2-benzothiazol-3-imine?
The canonical SMILES for 1,1-dioxo-N-(1-thiophen-2-ylethyl)-1,2-benzothiazol-3-imine is CC(/N=C1\NS(=O)(=O)c2ccccc21)c1cccs1.
What is the InChIKey of 1,1-dioxo-N-(1-thiophen-2-ylethyl)-1,2-benzothiazol-3-imine?
The InChIKey is PFSPTQDXCXNLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S2/c1-9(11-6-4-8-18-11)14-13-10-5-2-3-7-12(10)19(16,17)15-13/h2-9H,1H3,(H,14,15).
What are the key properties of 1,1-dioxo-N-(1-thiophen-2-ylethyl)-1,2-benzothiazol-3-imine?
1,1-dioxo-N-(1-thiophen-2-ylethyl)-1,2-benzothiazol-3-imine has a molecular weight of 292.38 g/mol, XLogP of 2.55, 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-(1-thiophen-2-ylethyl)-1,2-benzothiazol-3-imine is sourced from PubChem (CID 135665519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).