6-nitro-1,1-dioxo-N-[(2S)-1-phenylpropan-2-yl]-1,2-benzothiazol-3-imine

C16H15N3O4S — CID 135611278

IUPAC6-nitro-1,1-dioxo-N-[(2S)-1-phenylpropan-2-yl]-1,2-benzothiazol-3-imine
SMILESC[C@@H](Cc1ccccc1)/N=C1\NS(=O)(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H15N3O4S/c1-11(9-12-5-3-2-4-6-12)17-16-14-8-7-13(19(20)21)10-15(14)24(22,23)18-16/h2-8,10-11H,9H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyJPCSCMDJYJDNET-NSHDSACASA-N
MW345.38 g/mol
LogP2.26
Rot. Bonds4

About 6-nitro-1,1-dioxo-N-[(2S)-1-phenylpropan-2-yl]-1,2-benzothiazol-3-imine

6-nitro-1,1-dioxo-N-[(2S)-1-phenylpropan-2-yl]-1,2-benzothiazol-3-imine (PubChem CID 135611278) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is 6-nitro-1,1-dioxo-N-[(2S)-1-phenylpropan-2-yl]-1,2-benzothiazol-3-imine.

Molecular Properties

Compound Name6-nitro-1,1-dioxo-N-[(2S)-1-phenylpropan-2-yl]-1,2-benzothiazol-3-imine
PubChem CID135611278
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name6-nitro-1,1-dioxo-N-[(2S)-1-phenylpropan-2-yl]-1,2-benzothiazol-3-imine
SMILESC[C@@H](Cc1ccccc1)/N=C1\NS(=O)(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H15N3O4S/c1-11(9-12-5-3-2-4-6-12)17-16-14-8-7-13(19(20)21)10-15(14)24(22,23)18-16/h2-8,10-11H,9H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyJPCSCMDJYJDNET-NSHDSACASA-N
XLogP2.26
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135401812
N-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine
CID 150387019
2-methyl-2-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-ol
CID 135439327
4-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol
CID 135634833
N-(2-butoxyethyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135634827
N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]-3-nitrobenzohydrazide
CID 135815843
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoic acid
CID 135794825
1,1-dioxo-N-[(1R)-1-(4-phenylphenyl)ethyl]-1,2-benzothiazol-3-imine
CID 135925710
1-(2-chloro-4-nitrophenyl)-3-phenylpropan-2-amine
CID 65019647
[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]azanium
CID 7408125
2-(3-methyl-2-oxobutyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one
CID 79381510
N-(1-chloro-4-methylpentan-3-yl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136993455

Frequently Asked Questions

What is the IUPAC name of 6-nitro-1,1-dioxo-N-[(2S)-1-phenylpropan-2-yl]-1,2-benzothiazol-3-imine?
The IUPAC name of 6-nitro-1,1-dioxo-N-[(2S)-1-phenylpropan-2-yl]-1,2-benzothiazol-3-imine (CID 135611278) is 6-nitro-1,1-dioxo-N-[(2S)-1-phenylpropan-2-yl]-1,2-benzothiazol-3-imine.
What is the SMILES notation for 6-nitro-1,1-dioxo-N-[(2S)-1-phenylpropan-2-yl]-1,2-benzothiazol-3-imine?
The canonical SMILES for 6-nitro-1,1-dioxo-N-[(2S)-1-phenylpropan-2-yl]-1,2-benzothiazol-3-imine is C[C@@H](Cc1ccccc1)/N=C1\NS(=O)(=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 6-nitro-1,1-dioxo-N-[(2S)-1-phenylpropan-2-yl]-1,2-benzothiazol-3-imine?
The InChIKey is JPCSCMDJYJDNET-NSHDSACASA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-11(9-12-5-3-2-4-6-12)17-16-14-8-7-13(19(20)21)10-15(14)24(22,23)18-16/h2-8,10-11H,9H2,1H3,(H,17,18)/t11-/m0/s1.
What are the key properties of 6-nitro-1,1-dioxo-N-[(2S)-1-phenylpropan-2-yl]-1,2-benzothiazol-3-imine?
6-nitro-1,1-dioxo-N-[(2S)-1-phenylpropan-2-yl]-1,2-benzothiazol-3-imine has a molecular weight of 345.38 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1,1-dioxo-N-[(2S)-1-phenylpropan-2-yl]-1,2-benzothiazol-3-imine is sourced from PubChem (CID 135611278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).