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

C17H15N3O3S — CID 23641009

IUPAC8-(3-nitrophenyl)-2-propan-2-yl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
SMILESCC(C)c1nc2c(s1)CCc1onc(-c3cccc([N+](=O)[O-])c3)c1-2
InChIInChI=1S/C17H15N3O3S/c1-9(2)17-18-16-13(24-17)7-6-12-14(16)15(19-23-12)10-4-3-5-11(8-10)20(21)22/h3-5,8-9H,6-7H2,1-2H3
InChIKeyFNLYOBNRONIMHQ-UHFFFAOYSA-N
MW341.39 g/mol
LogP4.60
Rot. Bonds3

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

8-(3-nitrophenyl)-2-propan-2-yl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole (PubChem CID 23641009) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 8-(3-nitrophenyl)-2-propan-2-yl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole.

Molecular Properties

Compound Name8-(3-nitrophenyl)-2-propan-2-yl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
PubChem CID23641009
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name8-(3-nitrophenyl)-2-propan-2-yl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
SMILESCC(C)c1nc2c(s1)CCc1onc(-c3cccc([N+](=O)[O-])c3)c1-2
InChIInChI=1S/C17H15N3O3S/c1-9(2)17-18-16-13(24-17)7-6-12-14(16)15(19-23-12)10-4-3-5-11(8-10)20(21)22/h3-5,8-9H,6-7H2,1-2H3
InChIKeyFNLYOBNRONIMHQ-UHFFFAOYSA-N
XLogP4.60
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 54.60
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'}

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Related Compounds

8-(4-Bromophenyl)-2-tert-butyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
CID 23641192
8-(4-Bromophenyl)-2-propyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
CID 23641194
8-(4-Methoxyphenyl)-2-(2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
CID 24747776
8-(4-Methoxyphenyl)-2-propan-2-yl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
CID 24747779
2-(2-Fluorophenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
CID 24789515
2-(2,6-Difluorophenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
CID 24789516
8-(4-Methoxyphenyl)-2-(3-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
CID 24789517
2-Cyclohexyl-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
CID 24789518
8-(4-Methoxyphenyl)-2-phenyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
CID 24747813
8-(4-Bromophenyl)-2-(3-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
CID 24793374
8-(4-Chlorophenyl)-2-propyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
CID 23640973
2-(Naphthalen-1-ylmethyl)-8-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
CID 23641008

Frequently Asked Questions

What is the IUPAC name of 8-(3-nitrophenyl)-2-propan-2-yl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole?
The IUPAC name of 8-(3-nitrophenyl)-2-propan-2-yl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole (CID 23641009) is 8-(3-nitrophenyl)-2-propan-2-yl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole.
What is the SMILES notation for 8-(3-nitrophenyl)-2-propan-2-yl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole?
The canonical SMILES for 8-(3-nitrophenyl)-2-propan-2-yl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole is CC(C)c1nc2c(s1)CCc1onc(-c3cccc([N+](=O)[O-])c3)c1-2.
What is the InChIKey of 8-(3-nitrophenyl)-2-propan-2-yl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole?
The InChIKey is FNLYOBNRONIMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-9(2)17-18-16-13(24-17)7-6-12-14(16)15(19-23-12)10-4-3-5-11(8-10)20(21)22/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 8-(3-nitrophenyl)-2-propan-2-yl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole?
8-(3-nitrophenyl)-2-propan-2-yl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole has a molecular weight of 341.39 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-nitrophenyl)-2-propan-2-yl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole is sourced from PubChem (CID 23641009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).