N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine

C11H9N5O3S — CID 61014605

IUPACN-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine
SMILESCc1noc(CNc2ccc3scnc3c2[N+](=O)[O-])n1
InChIInChI=1S/C11H9N5O3S/c1-6-14-9(19-15-6)4-12-7-2-3-8-10(13-5-20-8)11(7)16(17)18/h2-3,5,12H,4H2,1H3
InChIKeyDOQBDRMSFKAORX-UHFFFAOYSA-N
MW291.29 g/mol
LogP2.51
Rot. Bonds4

About N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine

N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine (PubChem CID 61014605) has the molecular formula C11H9N5O3S and a molecular weight of 291.29 g/mol. Its IUPAC name is N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine.

Molecular Properties

Compound NameN-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine
PubChem CID61014605
Molecular FormulaC11H9N5O3S
Molecular Weight291.29 g/mol
Exact Mass291.04
IUPAC NameN-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine
SMILESCc1noc(CNc2ccc3scnc3c2[N+](=O)[O-])n1
InChIInChI=1S/C11H9N5O3S/c1-6-14-9(19-15-6)4-12-7-2-3-8-10(13-5-20-8)11(7)16(17)18/h2-3,5,12H,4H2,1H3
InChIKeyDOQBDRMSFKAORX-UHFFFAOYSA-N
XLogP2.51
TPSA106.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine
CID 106048189
N-(5-methylhexyl)-4-nitro-1,3-benzothiazol-5-amine
CID 115326079
2-methyl-1-[(4-nitro-1,3-benzothiazol-5-yl)amino]propan-2-ol
CID 65109145
4-nitro-N-(3,3,3-trifluoropropyl)-1,3-benzothiazol-5-amine
CID 63226733
3-methyl-4-[(4-nitro-1,3-benzothiazol-5-yl)amino]butan-1-ol
CID 66107727
4-iodo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitroaniline
CID 66066460
N-(2-methoxyethyl)-N'-(4-nitro-1,3-benzothiazol-5-yl)ethane-1,2-diamine
CID 83031015
2-(difluoromethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline
CID 63750445
2-ethyl-2-[[(4-nitro-1,3-benzothiazol-5-yl)amino]methyl]butan-1-ol
CID 106255198
5-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentanamide
CID 106238932
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitropyridin-2-amine
CID 54903766

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine?
The IUPAC name of N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine (CID 61014605) is N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine.
What is the SMILES notation for N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine?
The canonical SMILES for N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine is Cc1noc(CNc2ccc3scnc3c2[N+](=O)[O-])n1.
What is the InChIKey of N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine?
The InChIKey is DOQBDRMSFKAORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O3S/c1-6-14-9(19-15-6)4-12-7-2-3-8-10(13-5-20-8)11(7)16(17)18/h2-3,5,12H,4H2,1H3.
What are the key properties of N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine?
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine has a molecular weight of 291.29 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine is sourced from PubChem (CID 61014605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).