2-(3,5-dimethyl-4-propan-2-ylpyrazol-1-yl)-6-nitro-1,3-benzothiazole

C15H16N4O2S — CID 3060867

IUPAC2-(3,5-dimethyl-4-propan-2-ylpyrazol-1-yl)-6-nitro-1,3-benzothiazole
SMILESCc1nn(-c2nc3ccc([N+](=O)[O-])cc3s2)c(C)c1C(C)C
InChIInChI=1S/C15H16N4O2S/c1-8(2)14-9(3)17-18(10(14)4)15-16-12-6-5-11(19(20)21)7-13(12)22-15/h5-8H,1-4H3
InChIKeyKGDXEFXYYHPMBR-UHFFFAOYSA-N
MW316.39 g/mol
LogP4.13
Rot. Bonds3

About 2-(3,5-dimethyl-4-propan-2-ylpyrazol-1-yl)-6-nitro-1,3-benzothiazole

2-(3,5-dimethyl-4-propan-2-ylpyrazol-1-yl)-6-nitro-1,3-benzothiazole (PubChem CID 3060867) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-propan-2-ylpyrazol-1-yl)-6-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-propan-2-ylpyrazol-1-yl)-6-nitro-1,3-benzothiazole
PubChem CID3060867
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Name2-(3,5-dimethyl-4-propan-2-ylpyrazol-1-yl)-6-nitro-1,3-benzothiazole
SMILESCc1nn(-c2nc3ccc([N+](=O)[O-])cc3s2)c(C)c1C(C)C
InChIInChI=1S/C15H16N4O2S/c1-8(2)14-9(3)17-18(10(14)4)15-16-12-6-5-11(19(20)21)7-13(12)22-15/h5-8H,1-4H3
InChIKeyKGDXEFXYYHPMBR-UHFFFAOYSA-N
XLogP4.13
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-(1-chloroethyl)-6-nitro-1,3-benzothiazole
CID 119093085
1-[1-(1,3-benzothiazol-2-yl)-3,5-dimethylpyrazol-4-yl]ethanol
CID 66489566
6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole
CID 878064
2-(1,5,3-dithiazocan-3-yl)-6-nitro-1,3-benzothiazole
CID 125483623
2-[4-(3-methylphenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole
CID 56553963
2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole
CID 71374982
2-methoxy-6-nitro-1,3-benzothiazole
CID 638562
6-nitro-1,3-benzothiazole-2-carbaldehyde
CID 20510506
CID 166555407
CID 166555407
[1-(6-nitro-1,3-benzothiazol-2-yl)piperidin-4-yl]methanol
CID 97290130
2-[2-(2-methylphenyl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole
CID 56574432
2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
CID 19171353

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-propan-2-ylpyrazol-1-yl)-6-nitro-1,3-benzothiazole?
The IUPAC name of 2-(3,5-dimethyl-4-propan-2-ylpyrazol-1-yl)-6-nitro-1,3-benzothiazole (CID 3060867) is 2-(3,5-dimethyl-4-propan-2-ylpyrazol-1-yl)-6-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-(3,5-dimethyl-4-propan-2-ylpyrazol-1-yl)-6-nitro-1,3-benzothiazole?
The canonical SMILES for 2-(3,5-dimethyl-4-propan-2-ylpyrazol-1-yl)-6-nitro-1,3-benzothiazole is Cc1nn(-c2nc3ccc([N+](=O)[O-])cc3s2)c(C)c1C(C)C.
What is the InChIKey of 2-(3,5-dimethyl-4-propan-2-ylpyrazol-1-yl)-6-nitro-1,3-benzothiazole?
The InChIKey is KGDXEFXYYHPMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c1-8(2)14-9(3)17-18(10(14)4)15-16-12-6-5-11(19(20)21)7-13(12)22-15/h5-8H,1-4H3.
What are the key properties of 2-(3,5-dimethyl-4-propan-2-ylpyrazol-1-yl)-6-nitro-1,3-benzothiazole?
2-(3,5-dimethyl-4-propan-2-ylpyrazol-1-yl)-6-nitro-1,3-benzothiazole has a molecular weight of 316.39 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-propan-2-ylpyrazol-1-yl)-6-nitro-1,3-benzothiazole is sourced from PubChem (CID 3060867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).