1-(1,3-benzothiazol-2-ylamino)-3,3-dimethylbutan-2-one;2,4,6-trinitrophenol

C19H19N5O8S — CID 90486469

IUPAC1-(1,3-benzothiazol-2-ylamino)-3,3-dimethylbutan-2-one;2,4,6-trinitrophenol
SMILESCC(C)(C)C(=O)CNc1nc2ccccc2s1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2OS.C6H3N3O7/c1-13(2,3)11(16)8-14-12-15-9-6-4-5-7-10(9)17-12;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h4-7H,8H2,1-3H3,(H,14,15);1-2,10H
InChIKeyGBGVRAXNJYZKRP-UHFFFAOYSA-N
MW477.46 g/mol
LogP4.44
Rot. Bonds6

About 1-(1,3-benzothiazol-2-ylamino)-3,3-dimethylbutan-2-one;2,4,6-trinitrophenol

1-(1,3-benzothiazol-2-ylamino)-3,3-dimethylbutan-2-one;2,4,6-trinitrophenol (PubChem CID 90486469) has the molecular formula C19H19N5O8S and a molecular weight of 477.46 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylamino)-3,3-dimethylbutan-2-one;2,4,6-trinitrophenol.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylamino)-3,3-dimethylbutan-2-one;2,4,6-trinitrophenol
PubChem CID90486469
Molecular FormulaC19H19N5O8S
Molecular Weight477.46 g/mol
Exact Mass477.10
IUPAC Name1-(1,3-benzothiazol-2-ylamino)-3,3-dimethylbutan-2-one;2,4,6-trinitrophenol
SMILESCC(C)(C)C(=O)CNc1nc2ccccc2s1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2OS.C6H3N3O7/c1-13(2,3)11(16)8-14-12-15-9-6-4-5-7-10(9)17-12;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h4-7H,8H2,1-3H3,(H,14,15);1-2,10H
InChIKeyGBGVRAXNJYZKRP-UHFFFAOYSA-N
XLogP4.44
TPSA191.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.46
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-chloro-3,5-dinitrobenzamide
CID 3512224
2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide
CID 9031064
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3H-quinazolin-4-one;2,4,6-trinitrophenol
CID 136632897
methyl 3-(1,3-benzothiazol-2-ylcarbamoyl)-5-nitrobenzoate
CID 1202373
N-ethylaniline;2,4,6-trinitrophenol
CID 121004377
2-(1,3-benzothiazol-2-ylamino)-N-(2-methylpropyl)acetamide
CID 113219085
N-(1,3-benzothiazol-2-yl)-2-(tert-butylamino)acetamide
CID 47840976
quinolin-3-ol;2,4,6-trinitrophenol
CID 172885267
N-(1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)acetamide
CID 1256176
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-dinitrobenzamide
CID 41026835
N-(1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide
CID 7793934
1-N-(1,3-benzothiazol-2-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 54940995

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylamino)-3,3-dimethylbutan-2-one;2,4,6-trinitrophenol?
The IUPAC name of 1-(1,3-benzothiazol-2-ylamino)-3,3-dimethylbutan-2-one;2,4,6-trinitrophenol (CID 90486469) is 1-(1,3-benzothiazol-2-ylamino)-3,3-dimethylbutan-2-one;2,4,6-trinitrophenol.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylamino)-3,3-dimethylbutan-2-one;2,4,6-trinitrophenol?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylamino)-3,3-dimethylbutan-2-one;2,4,6-trinitrophenol is CC(C)(C)C(=O)CNc1nc2ccccc2s1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylamino)-3,3-dimethylbutan-2-one;2,4,6-trinitrophenol?
The InChIKey is GBGVRAXNJYZKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS.C6H3N3O7/c1-13(2,3)11(16)8-14-12-15-9-6-4-5-7-10(9)17-12;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h4-7H,8H2,1-3H3,(H,14,15);1-2,10H.
What are the key properties of 1-(1,3-benzothiazol-2-ylamino)-3,3-dimethylbutan-2-one;2,4,6-trinitrophenol?
1-(1,3-benzothiazol-2-ylamino)-3,3-dimethylbutan-2-one;2,4,6-trinitrophenol has a molecular weight of 477.46 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylamino)-3,3-dimethylbutan-2-one;2,4,6-trinitrophenol is sourced from PubChem (CID 90486469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).