2-(2,2-dimethyloxan-4-yl)-4-(4-nitrophenyl)-1,3-thiazole

C16H18N2O3S — CID 3112830

IUPAC2-(2,2-dimethyloxan-4-yl)-4-(4-nitrophenyl)-1,3-thiazole
SMILESCC1(C)CC(c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)CCO1
InChIInChI=1S/C16H18N2O3S/c1-16(2)9-12(7-8-21-16)15-17-14(10-22-15)11-3-5-13(6-4-11)18(19)20/h3-6,10,12H,7-9H2,1-2H3
InChIKeyDQSMZCRNWAFLGI-UHFFFAOYSA-N
MW318.40 g/mol
LogP4.39
Rot. Bonds3

About 2-(2,2-dimethyloxan-4-yl)-4-(4-nitrophenyl)-1,3-thiazole

2-(2,2-dimethyloxan-4-yl)-4-(4-nitrophenyl)-1,3-thiazole (PubChem CID 3112830) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-(2,2-dimethyloxan-4-yl)-4-(4-nitrophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(2,2-dimethyloxan-4-yl)-4-(4-nitrophenyl)-1,3-thiazole
PubChem CID3112830
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name2-(2,2-dimethyloxan-4-yl)-4-(4-nitrophenyl)-1,3-thiazole
SMILESCC1(C)CC(c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)CCO1
InChIInChI=1S/C16H18N2O3S/c1-16(2)9-12(7-8-21-16)15-17-14(10-22-15)11-3-5-13(6-4-11)18(19)20/h3-6,10,12H,7-9H2,1-2H3
InChIKeyDQSMZCRNWAFLGI-UHFFFAOYSA-N
XLogP4.39
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2,2-dimethyloxan-4-yl)-4-(4-nitrophenyl)-1,3-thiazole?
The IUPAC name of 2-(2,2-dimethyloxan-4-yl)-4-(4-nitrophenyl)-1,3-thiazole (CID 3112830) is 2-(2,2-dimethyloxan-4-yl)-4-(4-nitrophenyl)-1,3-thiazole.
What is the SMILES notation for 2-(2,2-dimethyloxan-4-yl)-4-(4-nitrophenyl)-1,3-thiazole?
The canonical SMILES for 2-(2,2-dimethyloxan-4-yl)-4-(4-nitrophenyl)-1,3-thiazole is CC1(C)CC(c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)CCO1.
What is the InChIKey of 2-(2,2-dimethyloxan-4-yl)-4-(4-nitrophenyl)-1,3-thiazole?
The InChIKey is DQSMZCRNWAFLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-16(2)9-12(7-8-21-16)15-17-14(10-22-15)11-3-5-13(6-4-11)18(19)20/h3-6,10,12H,7-9H2,1-2H3.
What are the key properties of 2-(2,2-dimethyloxan-4-yl)-4-(4-nitrophenyl)-1,3-thiazole?
2-(2,2-dimethyloxan-4-yl)-4-(4-nitrophenyl)-1,3-thiazole has a molecular weight of 318.40 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyloxan-4-yl)-4-(4-nitrophenyl)-1,3-thiazole is sourced from PubChem (CID 3112830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).