1-benzyl-2-(5-nitro-1,3-thiazol-2-yl)imidazole-4-thiol

C13H10N4O2S2 — CID 67587678

IUPAC1-benzyl-2-(5-nitro-1,3-thiazol-2-yl)imidazole-4-thiol
SMILESO=[N+]([O-])c1cnc(-c2nc(S)cn2Cc2ccccc2)s1
InChIInChI=1S/C13H10N4O2S2/c18-17(19)11-6-14-13(21-11)12-15-10(20)8-16(12)7-9-4-2-1-3-5-9/h1-6,8,20H,7H2
InChIKeyMKQLNQRSOJTXEV-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.25
Rot. Bonds4

About 1-benzyl-2-(5-nitro-1,3-thiazol-2-yl)imidazole-4-thiol

1-benzyl-2-(5-nitro-1,3-thiazol-2-yl)imidazole-4-thiol (PubChem CID 67587678) has the molecular formula C13H10N4O2S2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 1-benzyl-2-(5-nitro-1,3-thiazol-2-yl)imidazole-4-thiol.

Molecular Properties

Compound Name1-benzyl-2-(5-nitro-1,3-thiazol-2-yl)imidazole-4-thiol
PubChem CID67587678
Molecular FormulaC13H10N4O2S2
Molecular Weight318.38 g/mol
Exact Mass318.02
IUPAC Name1-benzyl-2-(5-nitro-1,3-thiazol-2-yl)imidazole-4-thiol
SMILESO=[N+]([O-])c1cnc(-c2nc(S)cn2Cc2ccccc2)s1
InChIInChI=1S/C13H10N4O2S2/c18-17(19)11-6-14-13(21-11)12-15-10(20)8-16(12)7-9-4-2-1-3-5-9/h1-6,8,20H,7H2
InChIKeyMKQLNQRSOJTXEV-UHFFFAOYSA-N
XLogP3.25
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.25
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(5-nitro-1,3-thiazol-2-yl)imidazole-4-thiol?
The IUPAC name of 1-benzyl-2-(5-nitro-1,3-thiazol-2-yl)imidazole-4-thiol (CID 67587678) is 1-benzyl-2-(5-nitro-1,3-thiazol-2-yl)imidazole-4-thiol.
What is the SMILES notation for 1-benzyl-2-(5-nitro-1,3-thiazol-2-yl)imidazole-4-thiol?
The canonical SMILES for 1-benzyl-2-(5-nitro-1,3-thiazol-2-yl)imidazole-4-thiol is O=[N+]([O-])c1cnc(-c2nc(S)cn2Cc2ccccc2)s1.
What is the InChIKey of 1-benzyl-2-(5-nitro-1,3-thiazol-2-yl)imidazole-4-thiol?
The InChIKey is MKQLNQRSOJTXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2S2/c18-17(19)11-6-14-13(21-11)12-15-10(20)8-16(12)7-9-4-2-1-3-5-9/h1-6,8,20H,7H2.
What are the key properties of 1-benzyl-2-(5-nitro-1,3-thiazol-2-yl)imidazole-4-thiol?
1-benzyl-2-(5-nitro-1,3-thiazol-2-yl)imidazole-4-thiol has a molecular weight of 318.38 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(5-nitro-1,3-thiazol-2-yl)imidazole-4-thiol is sourced from PubChem (CID 67587678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).