8-(3-nitrophenyl)-2-propyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole

C17H15N3O3S — CID 23641010

IUPAC8-(3-nitrophenyl)-2-propyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
SMILESCCCc1nc2c(s1)CCc1onc(-c3cccc([N+](=O)[O-])c3)c1-2
InChIInChI=1S/C17H15N3O3S/c1-2-4-14-18-17-13(24-14)8-7-12-15(17)16(19-23-12)10-5-3-6-11(9-10)20(21)22/h3,5-6,9H,2,4,7-8H2,1H3
InChIKeyCMDPVJGORWEYHZ-UHFFFAOYSA-N
MW341.39 g/mol
LogP4.42
Rot. Bonds4

About 8-(3-nitrophenyl)-2-propyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole

8-(3-nitrophenyl)-2-propyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole (PubChem CID 23641010) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 8-(3-nitrophenyl)-2-propyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole.

Molecular Properties

Compound Name8-(3-nitrophenyl)-2-propyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
PubChem CID23641010
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name8-(3-nitrophenyl)-2-propyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
SMILESCCCc1nc2c(s1)CCc1onc(-c3cccc([N+](=O)[O-])c3)c1-2
InChIInChI=1S/C17H15N3O3S/c1-2-4-14-18-17-13(24-14)8-7-12-15(17)16(19-23-12)10-5-3-6-11(9-10)20(21)22/h3,5-6,9H,2,4,7-8H2,1H3
InChIKeyCMDPVJGORWEYHZ-UHFFFAOYSA-N
XLogP4.42
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 54.42
H-Bond Donors ≤ 50
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'}

Analyze 8-(3-nitrophenyl)-2-propyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole 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 8-(3-nitrophenyl)-2-propyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole?
The IUPAC name of 8-(3-nitrophenyl)-2-propyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole (CID 23641010) is 8-(3-nitrophenyl)-2-propyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole.
What is the SMILES notation for 8-(3-nitrophenyl)-2-propyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole?
The canonical SMILES for 8-(3-nitrophenyl)-2-propyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole is CCCc1nc2c(s1)CCc1onc(-c3cccc([N+](=O)[O-])c3)c1-2.
What is the InChIKey of 8-(3-nitrophenyl)-2-propyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole?
The InChIKey is CMDPVJGORWEYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-2-4-14-18-17-13(24-14)8-7-12-15(17)16(19-23-12)10-5-3-6-11(9-10)20(21)22/h3,5-6,9H,2,4,7-8H2,1H3.
What are the key properties of 8-(3-nitrophenyl)-2-propyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole?
8-(3-nitrophenyl)-2-propyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole has a molecular weight of 341.39 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-nitrophenyl)-2-propyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole is sourced from PubChem (CID 23641010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).