4,8-dimethyl-2-(5-methylthiophen-2-yl)-6-nitro-6,7-dihydro-5H-cyclohepta[d][1,3]thiazole

C15H16N2O2S2 — CID 142358295

IUPAC4,8-dimethyl-2-(5-methylthiophen-2-yl)-6-nitro-6,7-dihydro-5H-cyclohepta[d][1,3]thiazole
SMILESCC1=c2nc(-c3ccc(C)s3)sc2=C(C)CC([N+](=O)[O-])C1
InChIInChI=1S/C15H16N2O2S2/c1-8-6-11(17(18)19)7-9(2)14-13(8)16-15(21-14)12-5-4-10(3)20-12/h4-5,11H,6-7H2,1-3H3
InChIKeyJIJXWTHVELMPEF-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.96
Rot. Bonds2

About 4,8-dimethyl-2-(5-methylthiophen-2-yl)-6-nitro-6,7-dihydro-5H-cyclohepta[d][1,3]thiazole

4,8-dimethyl-2-(5-methylthiophen-2-yl)-6-nitro-6,7-dihydro-5H-cyclohepta[d][1,3]thiazole (PubChem CID 142358295) has the molecular formula C15H16N2O2S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 4,8-dimethyl-2-(5-methylthiophen-2-yl)-6-nitro-6,7-dihydro-5H-cyclohepta[d][1,3]thiazole.

Molecular Properties

Compound Name4,8-dimethyl-2-(5-methylthiophen-2-yl)-6-nitro-6,7-dihydro-5H-cyclohepta[d][1,3]thiazole
PubChem CID142358295
Molecular FormulaC15H16N2O2S2
Molecular Weight320.44 g/mol
Exact Mass320.07
IUPAC Name4,8-dimethyl-2-(5-methylthiophen-2-yl)-6-nitro-6,7-dihydro-5H-cyclohepta[d][1,3]thiazole
SMILESCC1=c2nc(-c3ccc(C)s3)sc2=C(C)CC([N+](=O)[O-])C1
InChIInChI=1S/C15H16N2O2S2/c1-8-6-11(17(18)19)7-9(2)14-13(8)16-15(21-14)12-5-4-10(3)20-12/h4-5,11H,6-7H2,1-3H3
InChIKeyJIJXWTHVELMPEF-UHFFFAOYSA-N
XLogP2.96
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.96
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 4,8-dimethyl-2-(5-methylthiophen-2-yl)-6-nitro-6,7-dihydro-5H-cyclohepta[d][1,3]thiazole?
The IUPAC name of 4,8-dimethyl-2-(5-methylthiophen-2-yl)-6-nitro-6,7-dihydro-5H-cyclohepta[d][1,3]thiazole (CID 142358295) is 4,8-dimethyl-2-(5-methylthiophen-2-yl)-6-nitro-6,7-dihydro-5H-cyclohepta[d][1,3]thiazole.
What is the SMILES notation for 4,8-dimethyl-2-(5-methylthiophen-2-yl)-6-nitro-6,7-dihydro-5H-cyclohepta[d][1,3]thiazole?
The canonical SMILES for 4,8-dimethyl-2-(5-methylthiophen-2-yl)-6-nitro-6,7-dihydro-5H-cyclohepta[d][1,3]thiazole is CC1=c2nc(-c3ccc(C)s3)sc2=C(C)CC([N+](=O)[O-])C1.
What is the InChIKey of 4,8-dimethyl-2-(5-methylthiophen-2-yl)-6-nitro-6,7-dihydro-5H-cyclohepta[d][1,3]thiazole?
The InChIKey is JIJXWTHVELMPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S2/c1-8-6-11(17(18)19)7-9(2)14-13(8)16-15(21-14)12-5-4-10(3)20-12/h4-5,11H,6-7H2,1-3H3.
What are the key properties of 4,8-dimethyl-2-(5-methylthiophen-2-yl)-6-nitro-6,7-dihydro-5H-cyclohepta[d][1,3]thiazole?
4,8-dimethyl-2-(5-methylthiophen-2-yl)-6-nitro-6,7-dihydro-5H-cyclohepta[d][1,3]thiazole has a molecular weight of 320.44 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethyl-2-(5-methylthiophen-2-yl)-6-nitro-6,7-dihydro-5H-cyclohepta[d][1,3]thiazole is sourced from PubChem (CID 142358295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).