1,1-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2-benzothiazol-3-imine

C17H16N2O2S — CID 135682427

IUPAC1,1-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2-benzothiazol-3-imine
SMILESO=S1(=O)N/C(=N\[C@@H]2CCCc3ccccc32)c2ccccc21
InChIInChI=1S/C17H16N2O2S/c20-22(21)16-11-4-3-9-14(16)17(19-22)18-15-10-5-7-12-6-1-2-8-13(12)15/h1-4,6,8-9,11,15H,5,7,10H2,(H,18,19)/t15-/m1/s1
InChIKeyUJBDYUKHYXOTBO-OAHLLOKOSA-N
MW312.39 g/mol
LogP2.80
Rot. Bonds1

About 1,1-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2-benzothiazol-3-imine

1,1-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2-benzothiazol-3-imine (PubChem CID 135682427) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 1,1-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2-benzothiazol-3-imine.

Molecular Properties

Compound Name1,1-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2-benzothiazol-3-imine
PubChem CID135682427
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name1,1-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2-benzothiazol-3-imine
SMILESO=S1(=O)N/C(=N\[C@@H]2CCCc3ccccc32)c2ccccc21
InChIInChI=1S/C17H16N2O2S/c20-22(21)16-11-4-3-9-14(16)17(19-22)18-15-10-5-7-12-6-1-2-8-13(12)15/h1-4,6,8-9,11,15H,5,7,10H2,(H,18,19)/t15-/m1/s1
InChIKeyUJBDYUKHYXOTBO-OAHLLOKOSA-N
XLogP2.80
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.80
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

5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2-thiazol-3-imine
CID 136843158
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 135814070
N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137264965
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135737840
N-(cyclopropylmethyl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135914900
N-cyclohex-3-en-1-yl-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135996452
1,1-dioxo-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,2-benzothiazol-3-imine
CID 137264519
N-(1-cyclohexylpiperidin-3-yl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137268400
1,1-dioxo-N-(thian-4-ylmethyl)-1,2-benzothiazol-3-imine
CID 136966116
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
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
CID 135883410
1,2,3,4-tetrahydronaphthalen-1-yliminomethyl N-(1,2,3,4-tetrahydronaphthalen-1-yl)methanimidate
CID 163644776

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2-benzothiazol-3-imine?
The IUPAC name of 1,1-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2-benzothiazol-3-imine (CID 135682427) is 1,1-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2-benzothiazol-3-imine.
What is the SMILES notation for 1,1-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2-benzothiazol-3-imine?
The canonical SMILES for 1,1-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2-benzothiazol-3-imine is O=S1(=O)N/C(=N\[C@@H]2CCCc3ccccc32)c2ccccc21.
What is the InChIKey of 1,1-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2-benzothiazol-3-imine?
The InChIKey is UJBDYUKHYXOTBO-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H16N2O2S/c20-22(21)16-11-4-3-9-14(16)17(19-22)18-15-10-5-7-12-6-1-2-8-13(12)15/h1-4,6,8-9,11,15H,5,7,10H2,(H,18,19)/t15-/m1/s1.
What are the key properties of 1,1-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2-benzothiazol-3-imine?
1,1-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2-benzothiazol-3-imine has a molecular weight of 312.39 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2-benzothiazol-3-imine is sourced from PubChem (CID 135682427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).