N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine

C13H13N5O2S — CID 106048189

IUPACN-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine
SMILESCc1c(CNc2ccc3scnc3c2[N+](=O)[O-])cnn1C
InChIInChI=1S/C13H13N5O2S/c1-8-9(6-16-17(8)2)5-14-10-3-4-11-12(15-7-21-11)13(10)18(19)20/h3-4,6-7,14H,5H2,1-2H3
InChIKeyDKPBQQZCHMVCOO-UHFFFAOYSA-N
MW303.35 g/mol
LogP2.86
Rot. Bonds4

About N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine

N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine (PubChem CID 106048189) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine
PubChem CID106048189
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine
SMILESCc1c(CNc2ccc3scnc3c2[N+](=O)[O-])cnn1C
InChIInChI=1S/C13H13N5O2S/c1-8-9(6-16-17(8)2)5-14-10-3-4-11-12(15-7-21-11)13(10)18(19)20/h3-4,6-7,14H,5H2,1-2H3
InChIKeyDKPBQQZCHMVCOO-UHFFFAOYSA-N
XLogP2.86
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 52.86
H-Bond Donors ≤ 51
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

N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine
CID 61282016
2-methyl-1-[(4-nitro-1,3-benzothiazol-5-yl)amino]propan-2-ol
CID 65109145
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine
CID 61014605
2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitroaniline
CID 79579068
4-nitro-N-(3,3,3-trifluoropropyl)-1,3-benzothiazol-5-amine
CID 63226733
2-ethyl-2-[[(4-nitro-1,3-benzothiazol-5-yl)amino]methyl]butan-1-ol
CID 106255198
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-2-nitroaniline
CID 79569430
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitroaniline
CID 79578283
3-methyl-4-[(4-nitro-1,3-benzothiazol-5-yl)amino]butan-1-ol
CID 66107727
N-(2-methoxyethyl)-N'-(4-nitro-1,3-benzothiazol-5-yl)ethane-1,2-diamine
CID 83031015
N-(3-imidazol-1-ylpropyl)-4-nitro-1,3-benzothiazol-5-amine
CID 43451433
5-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentanamide
CID 106238932

Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine?
The IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine (CID 106048189) is N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine?
The canonical SMILES for N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine is Cc1c(CNc2ccc3scnc3c2[N+](=O)[O-])cnn1C.
What is the InChIKey of N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine?
The InChIKey is DKPBQQZCHMVCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c1-8-9(6-16-17(8)2)5-14-10-3-4-11-12(15-7-21-11)13(10)18(19)20/h3-4,6-7,14H,5H2,1-2H3.
What are the key properties of N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine?
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine has a molecular weight of 303.35 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine is sourced from PubChem (CID 106048189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).