2-[1-(1,3-dimethyl-4-nitropyrazol-5-yl)azetidin-3-yl]-1,3-benzothiazole

C15H15N5O2S — CID 71853089

IUPAC2-[1-(1,3-dimethyl-4-nitropyrazol-5-yl)azetidin-3-yl]-1,3-benzothiazole
SMILESCc1nn(C)c(N2CC(c3nc4ccccc4s3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C15H15N5O2S/c1-9-13(20(21)22)15(18(2)17-9)19-7-10(8-19)14-16-11-5-3-4-6-12(11)23-14/h3-6,10H,7-8H2,1-2H3
InChIKeyOCSLJZULGSXDGD-UHFFFAOYSA-N
MW329.39 g/mol
LogP2.85
Rot. Bonds3

About 2-[1-(1,3-dimethyl-4-nitropyrazol-5-yl)azetidin-3-yl]-1,3-benzothiazole

2-[1-(1,3-dimethyl-4-nitropyrazol-5-yl)azetidin-3-yl]-1,3-benzothiazole (PubChem CID 71853089) has the molecular formula C15H15N5O2S and a molecular weight of 329.39 g/mol. Its IUPAC name is 2-[1-(1,3-dimethyl-4-nitropyrazol-5-yl)azetidin-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(1,3-dimethyl-4-nitropyrazol-5-yl)azetidin-3-yl]-1,3-benzothiazole
PubChem CID71853089
Molecular FormulaC15H15N5O2S
Molecular Weight329.39 g/mol
Exact Mass329.09
IUPAC Name2-[1-(1,3-dimethyl-4-nitropyrazol-5-yl)azetidin-3-yl]-1,3-benzothiazole
SMILESCc1nn(C)c(N2CC(c3nc4ccccc4s3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C15H15N5O2S/c1-9-13(20(21)22)15(18(2)17-9)19-7-10(8-19)14-16-11-5-3-4-6-12(11)23-14/h3-6,10H,7-8H2,1-2H3
InChIKeyOCSLJZULGSXDGD-UHFFFAOYSA-N
XLogP2.85
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2-nitrophenyl)piperidin-4-yl]-1,3-benzothiazole
CID 7922983
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-chloro-1,3-dimethylpyrazol-4-yl)methanone
CID 51308885
(2R)-4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-phenylmorpholine
CID 94819276
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 8796625
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 8796628
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione
CID 134016033
1-(1,3-dimethyl-4-nitropyrazol-5-yl)azepane
CID 47213588
1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 9107870
2-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 35306084
4-(1,3-benzothiazol-2-yl)cyclohexan-1-one
CID 116999899
4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrobenzamide
CID 9107897
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 37001049

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-dimethyl-4-nitropyrazol-5-yl)azetidin-3-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-(1,3-dimethyl-4-nitropyrazol-5-yl)azetidin-3-yl]-1,3-benzothiazole (CID 71853089) is 2-[1-(1,3-dimethyl-4-nitropyrazol-5-yl)azetidin-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(1,3-dimethyl-4-nitropyrazol-5-yl)azetidin-3-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-(1,3-dimethyl-4-nitropyrazol-5-yl)azetidin-3-yl]-1,3-benzothiazole is Cc1nn(C)c(N2CC(c3nc4ccccc4s3)C2)c1[N+](=O)[O-].
What is the InChIKey of 2-[1-(1,3-dimethyl-4-nitropyrazol-5-yl)azetidin-3-yl]-1,3-benzothiazole?
The InChIKey is OCSLJZULGSXDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2S/c1-9-13(20(21)22)15(18(2)17-9)19-7-10(8-19)14-16-11-5-3-4-6-12(11)23-14/h3-6,10H,7-8H2,1-2H3.
What are the key properties of 2-[1-(1,3-dimethyl-4-nitropyrazol-5-yl)azetidin-3-yl]-1,3-benzothiazole?
2-[1-(1,3-dimethyl-4-nitropyrazol-5-yl)azetidin-3-yl]-1,3-benzothiazole has a molecular weight of 329.39 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-dimethyl-4-nitropyrazol-5-yl)azetidin-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 71853089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).