4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine

C12H14N4O2S — CID 62542535

IUPAC4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine
SMILESO=[N+]([O-])c1c(NCC2CCCN2)ccc2scnc12
InChIInChI=1S/C12H14N4O2S/c17-16(18)12-9(14-6-8-2-1-5-13-8)3-4-10-11(12)15-7-19-10/h3-4,7-8,13-14H,1-2,5-6H2
InChIKeyDSSKSFIRSMNQFN-UHFFFAOYSA-N
MW278.34 g/mol
LogP2.37
Rot. Bonds4

About 4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine

4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine (PubChem CID 62542535) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine.

Molecular Properties

Compound Name4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine
PubChem CID62542535
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine
SMILESO=[N+]([O-])c1c(NCC2CCCN2)ccc2scnc12
InChIInChI=1S/C12H14N4O2S/c17-16(18)12-9(14-6-8-2-1-5-13-8)3-4-10-11(12)15-7-19-10/h3-4,7-8,13-14H,1-2,5-6H2
InChIKeyDSSKSFIRSMNQFN-UHFFFAOYSA-N
XLogP2.37
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 52.37
H-Bond Donors ≤ 52
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

N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine
CID 106618625
N-cyclopropyl-N'-(4-nitro-1,3-benzothiazol-5-yl)propane-1,3-diamine
CID 43599580
5-nitro-N-(pyrrolidin-2-ylmethyl)quinolin-6-amine
CID 62540611
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
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine
CID 61282016
5-chloro-N-(piperidin-2-ylmethyl)-1,3-benzothiazol-4-amine
CID 106633191
4-nitro-N-(oxan-4-yl)-1,3-benzothiazol-5-amine
CID 43610403
N-(5-methylhexyl)-4-nitro-1,3-benzothiazol-5-amine
CID 115326079
N-(3-methylcyclohexyl)-4-nitro-1,3-benzothiazol-5-amine
CID 43451442
N-[(2-methylthiolan-2-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine
CID 80724441
N-(2-methylcyclopropyl)-4-nitro-1,3-benzothiazol-5-amine
CID 62399154

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine?
The IUPAC name of 4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine (CID 62542535) is 4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine.
What is the SMILES notation for 4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine?
The canonical SMILES for 4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine is O=[N+]([O-])c1c(NCC2CCCN2)ccc2scnc12.
What is the InChIKey of 4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine?
The InChIKey is DSSKSFIRSMNQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c17-16(18)12-9(14-6-8-2-1-5-13-8)3-4-10-11(12)15-7-19-10/h3-4,7-8,13-14H,1-2,5-6H2.
What are the key properties of 4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine?
4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine has a molecular weight of 278.34 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine is sourced from PubChem (CID 62542535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).