2-[2-nitro-1-(2-phenyl-1H-indol-3-yl)ethyl]-1,3-thiazole

C19H15N3O2S — CID 162658918

IUPAC2-[2-nitro-1-(2-phenyl-1H-indol-3-yl)ethyl]-1,3-thiazole
SMILESO=[N+]([O-])CC(c1nccs1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C19H15N3O2S/c23-22(24)12-15(19-20-10-11-25-19)17-14-8-4-5-9-16(14)21-18(17)13-6-2-1-3-7-13/h1-11,15,21H,12H2
InChIKeyVDGSSPPONDRCGH-UHFFFAOYSA-N
MW349.42 g/mol
LogP4.70
Rot. Bonds5

About 2-[2-nitro-1-(2-phenyl-1H-indol-3-yl)ethyl]-1,3-thiazole

2-[2-nitro-1-(2-phenyl-1H-indol-3-yl)ethyl]-1,3-thiazole (PubChem CID 162658918) has the molecular formula C19H15N3O2S and a molecular weight of 349.42 g/mol. Its IUPAC name is 2-[2-nitro-1-(2-phenyl-1H-indol-3-yl)ethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[2-nitro-1-(2-phenyl-1H-indol-3-yl)ethyl]-1,3-thiazole
PubChem CID162658918
Molecular FormulaC19H15N3O2S
Molecular Weight349.42 g/mol
Exact Mass349.09
IUPAC Name2-[2-nitro-1-(2-phenyl-1H-indol-3-yl)ethyl]-1,3-thiazole
SMILESO=[N+]([O-])CC(c1nccs1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C19H15N3O2S/c23-22(24)12-15(19-20-10-11-25-19)17-14-8-4-5-9-16(14)21-18(17)13-6-2-1-3-7-13/h1-11,15,21H,12H2
InChIKeyVDGSSPPONDRCGH-UHFFFAOYSA-N
XLogP4.70
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[2-nitro-1-(2-phenyl-1H-indol-3-yl)ethyl]-1,3-thiazole?
The IUPAC name of 2-[2-nitro-1-(2-phenyl-1H-indol-3-yl)ethyl]-1,3-thiazole (CID 162658918) is 2-[2-nitro-1-(2-phenyl-1H-indol-3-yl)ethyl]-1,3-thiazole.
What is the SMILES notation for 2-[2-nitro-1-(2-phenyl-1H-indol-3-yl)ethyl]-1,3-thiazole?
The canonical SMILES for 2-[2-nitro-1-(2-phenyl-1H-indol-3-yl)ethyl]-1,3-thiazole is O=[N+]([O-])CC(c1nccs1)c1c(-c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of 2-[2-nitro-1-(2-phenyl-1H-indol-3-yl)ethyl]-1,3-thiazole?
The InChIKey is VDGSSPPONDRCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S/c23-22(24)12-15(19-20-10-11-25-19)17-14-8-4-5-9-16(14)21-18(17)13-6-2-1-3-7-13/h1-11,15,21H,12H2.
What are the key properties of 2-[2-nitro-1-(2-phenyl-1H-indol-3-yl)ethyl]-1,3-thiazole?
2-[2-nitro-1-(2-phenyl-1H-indol-3-yl)ethyl]-1,3-thiazole has a molecular weight of 349.42 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-1-(2-phenyl-1H-indol-3-yl)ethyl]-1,3-thiazole is sourced from PubChem (CID 162658918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).