5-nitro-2-[1-propan-2-yl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1,3-thiazole

C14H11F3N4O2S2 — CID 2744259

IUPAC5-nitro-2-[1-propan-2-yl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1,3-thiazole
SMILESCC(C)n1c(Sc2ncc([N+](=O)[O-])s2)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H11F3N4O2S2/c1-7(2)20-10-4-3-8(14(15,16)17)5-9(10)19-12(20)25-13-18-6-11(24-13)21(22)23/h3-7H,1-2H3
InChIKeyYPBMPUWWOKNFAV-UHFFFAOYSA-N
MW388.40 g/mol
LogP5.15
Rot. Bonds4

About 5-nitro-2-[1-propan-2-yl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1,3-thiazole

5-nitro-2-[1-propan-2-yl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1,3-thiazole (PubChem CID 2744259) has the molecular formula C14H11F3N4O2S2 and a molecular weight of 388.40 g/mol. Its IUPAC name is 5-nitro-2-[1-propan-2-yl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1,3-thiazole.

Molecular Properties

Compound Name5-nitro-2-[1-propan-2-yl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1,3-thiazole
PubChem CID2744259
Molecular FormulaC14H11F3N4O2S2
Molecular Weight388.40 g/mol
Exact Mass388.03
IUPAC Name5-nitro-2-[1-propan-2-yl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1,3-thiazole
SMILESCC(C)n1c(Sc2ncc([N+](=O)[O-])s2)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H11F3N4O2S2/c1-7(2)20-10-4-3-8(14(15,16)17)5-9(10)19-12(20)25-13-18-6-11(24-13)21(22)23/h3-7H,1-2H3
InChIKeyYPBMPUWWOKNFAV-UHFFFAOYSA-N
XLogP5.15
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.40
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-nitro-2-[1-propan-2-yl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[1-propan-2-yl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1,3-thiazole?
The IUPAC name of 5-nitro-2-[1-propan-2-yl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1,3-thiazole (CID 2744259) is 5-nitro-2-[1-propan-2-yl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1,3-thiazole.
What is the SMILES notation for 5-nitro-2-[1-propan-2-yl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1,3-thiazole?
The canonical SMILES for 5-nitro-2-[1-propan-2-yl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1,3-thiazole is CC(C)n1c(Sc2ncc([N+](=O)[O-])s2)nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 5-nitro-2-[1-propan-2-yl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1,3-thiazole?
The InChIKey is YPBMPUWWOKNFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O2S2/c1-7(2)20-10-4-3-8(14(15,16)17)5-9(10)19-12(20)25-13-18-6-11(24-13)21(22)23/h3-7H,1-2H3.
What are the key properties of 5-nitro-2-[1-propan-2-yl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1,3-thiazole?
5-nitro-2-[1-propan-2-yl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1,3-thiazole has a molecular weight of 388.40 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[1-propan-2-yl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1,3-thiazole is sourced from PubChem (CID 2744259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).