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

C24H20N2O2S — CID 135897522

IUPAC1,1-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
SMILESO=S1(=O)N/C(=N\C[C@H]2CC3c4ccccc4C2c2ccccc23)c2ccccc21
InChIInChI=1S/C24H20N2O2S/c27-29(28)22-12-6-5-11-20(22)24(26-29)25-14-15-13-21-16-7-1-3-9-18(16)23(15)19-10-4-2-8-17(19)21/h1-12,15,21,23H,13-14H2,(H,25,26)/t15-,21?,23?/m1/s1
InChIKeyPPQQEDJXMICYFO-UWFASSMRSA-N
MW400.50 g/mol
LogP4.02
Rot. Bonds2

About 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

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 (PubChem CID 135897522) has the molecular formula C24H20N2O2S and a molecular weight of 400.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1-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
PubChem CID135897522
Molecular FormulaC24H20N2O2S
Molecular Weight400.50 g/mol
Exact Mass400.12
IUPAC Name1,1-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
SMILESO=S1(=O)N/C(=N\C[C@H]2CC3c4ccccc4C2c2ccccc23)c2ccccc21
InChIInChI=1S/C24H20N2O2S/c27-29(28)22-12-6-5-11-20(22)24(26-29)25-14-15-13-21-16-7-1-3-9-18(16)23(15)19-10-4-2-8-17(19)21/h1-12,15,21,23H,13-14H2,(H,25,26)/t15-,21?,23?/m1/s1
InChIKeyPPQQEDJXMICYFO-UWFASSMRSA-N
XLogP4.02
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-(cyclopropylmethyl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135914900
1,1-dioxo-N-(thian-4-ylmethyl)-1,2-benzothiazol-3-imine
CID 136966116
1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine
CID 135452609
N-benzyl-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135401644
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-(1-adamantyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 135954932
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137273684
N-[2-(cyclopenten-1-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136713678
N-[2-(benzenesulfonyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137262358
3-[1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]piperidin-4-yl]-1,3-dihydroindol-2-one
CID 154833821
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1,1-difluoropropan-2-ol
CID 136794774

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=S1(=O)N/C(=N\C[C@H]2CC3c4ccccc4C2c2ccccc23)c2ccccc21.
What is the InChIKey of 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?
The InChIKey is PPQQEDJXMICYFO-UWFASSMRSA-N. The full InChI is InChI=1S/C24H20N2O2S/c27-29(28)22-12-6-5-11-20(22)24(26-29)25-14-15-13-21-16-7-1-3-9-18(16)23(15)19-10-4-2-8-17(19)21/h1-12,15,21,23H,13-14H2,(H,25,26)/t15-,21?,23?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 400.50 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135897522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).