N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine

C16H16N4O3S — CID 133363295

IUPACN-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
SMILESCC1(C)CC(Nc2nc3sccn3c2[N+](=O)[O-])c2ccccc2O1
InChIInChI=1S/C16H16N4O3S/c1-16(2)9-11(10-5-3-4-6-12(10)23-16)17-13-14(20(21)22)19-7-8-24-15(19)18-13/h3-8,11,17H,9H2,1-2H3
InChIKeyYGCCCFJAYJGMIU-UHFFFAOYSA-N
MW344.40 g/mol
LogP4.02
Rot. Bonds3

About N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine

N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine (PubChem CID 133363295) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine.

Molecular Properties

Compound NameN-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
PubChem CID133363295
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC NameN-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
SMILESCC1(C)CC(Nc2nc3sccn3c2[N+](=O)[O-])c2ccccc2O1
InChIInChI=1S/C16H16N4O3S/c1-16(2)9-11(10-5-3-4-6-12(10)23-16)17-13-14(20(21)22)19-7-8-24-15(19)18-13/h3-8,11,17H,9H2,1-2H3
InChIKeyYGCCCFJAYJGMIU-UHFFFAOYSA-N
XLogP4.02
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
The IUPAC name of N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine (CID 133363295) is N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine.
What is the SMILES notation for N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
The canonical SMILES for N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine is CC1(C)CC(Nc2nc3sccn3c2[N+](=O)[O-])c2ccccc2O1.
What is the InChIKey of N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
The InChIKey is YGCCCFJAYJGMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-16(2)9-11(10-5-3-4-6-12(10)23-16)17-13-14(20(21)22)19-7-8-24-15(19)18-13/h3-8,11,17H,9H2,1-2H3.
What are the key properties of N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine has a molecular weight of 344.40 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine is sourced from PubChem (CID 133363295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).