N-[5-nitro-2-(2-phenylimidazol-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-amine

C20H13N7O2S — CID 52944593

IUPACN-[5-nitro-2-(2-phenylimidazol-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-amine
SMILESO=[N+]([O-])c1cnc(-n2ccnc2-c2ccccc2)nc1Nc1ccc2ncsc2c1
InChIInChI=1S/C20H13N7O2S/c28-27(29)16-11-22-20(26-9-8-21-19(26)13-4-2-1-3-5-13)25-18(16)24-14-6-7-15-17(10-14)30-12-23-15/h1-12H,(H,22,24,25)
InChIKeyWLZGRRFIPZVAHE-UHFFFAOYSA-N
MW415.44 g/mol
LogP4.59
Rot. Bonds5

About N-[5-nitro-2-(2-phenylimidazol-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-amine

N-[5-nitro-2-(2-phenylimidazol-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-amine (PubChem CID 52944593) has the molecular formula C20H13N7O2S and a molecular weight of 415.44 g/mol. Its IUPAC name is N-[5-nitro-2-(2-phenylimidazol-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-[5-nitro-2-(2-phenylimidazol-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-amine
PubChem CID52944593
Molecular FormulaC20H13N7O2S
Molecular Weight415.44 g/mol
Exact Mass415.09
IUPAC NameN-[5-nitro-2-(2-phenylimidazol-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-amine
SMILESO=[N+]([O-])c1cnc(-n2ccnc2-c2ccccc2)nc1Nc1ccc2ncsc2c1
InChIInChI=1S/C20H13N7O2S/c28-27(29)16-11-22-20(26-9-8-21-19(26)13-4-2-1-3-5-13)25-18(16)24-14-6-7-15-17(10-14)30-12-23-15/h1-12H,(H,22,24,25)
InChIKeyWLZGRRFIPZVAHE-UHFFFAOYSA-N
XLogP4.59
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of N-[5-nitro-2-(2-phenylimidazol-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-amine?
The IUPAC name of N-[5-nitro-2-(2-phenylimidazol-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-amine (CID 52944593) is N-[5-nitro-2-(2-phenylimidazol-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-[5-nitro-2-(2-phenylimidazol-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-amine?
The canonical SMILES for N-[5-nitro-2-(2-phenylimidazol-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-amine is O=[N+]([O-])c1cnc(-n2ccnc2-c2ccccc2)nc1Nc1ccc2ncsc2c1.
What is the InChIKey of N-[5-nitro-2-(2-phenylimidazol-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-amine?
The InChIKey is WLZGRRFIPZVAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N7O2S/c28-27(29)16-11-22-20(26-9-8-21-19(26)13-4-2-1-3-5-13)25-18(16)24-14-6-7-15-17(10-14)30-12-23-15/h1-12H,(H,22,24,25).
What are the key properties of N-[5-nitro-2-(2-phenylimidazol-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-amine?
N-[5-nitro-2-(2-phenylimidazol-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-amine has a molecular weight of 415.44 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-nitro-2-(2-phenylimidazol-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 52944593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).