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

C19H19N5O2S — CID 18205633

IUPACN-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
SMILESCc1cc(CCNc2nc3sccn3c2[N+](=O)[O-])c(C)n1-c1ccccc1
InChIInChI=1S/C19H19N5O2S/c1-13-12-15(14(2)23(13)16-6-4-3-5-7-16)8-9-20-17-18(24(25)26)22-10-11-27-19(22)21-17/h3-7,10-12,20H,8-9H2,1-2H3
InChIKeyFCUGRBMEOZXZLS-UHFFFAOYSA-N
MW381.46 g/mol
LogP4.37
Rot. Bonds6

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

N-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine (PubChem CID 18205633) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is N-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine.

Molecular Properties

Compound NameN-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
PubChem CID18205633
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC NameN-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
SMILESCc1cc(CCNc2nc3sccn3c2[N+](=O)[O-])c(C)n1-c1ccccc1
InChIInChI=1S/C19H19N5O2S/c1-13-12-15(14(2)23(13)16-6-4-3-5-7-16)8-9-20-17-18(24(25)26)22-10-11-27-19(22)21-17/h3-7,10-12,20H,8-9H2,1-2H3
InChIKeyFCUGRBMEOZXZLS-UHFFFAOYSA-N
XLogP4.37
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-ethylphenyl)methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 64694286
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CID 60701927
N-(3-methylsulfonylpropyl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 47292439
N-(3-methylsulfanylpropyl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 63965950
N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 133278312
5-nitro-N-phenylimidazo[2,1-b][1,3]thiazol-6-amine
CID 16780377
N-(4-methylsulfanylbutyl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 113238843
2-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-1-phenylethanol
CID 43393095
5-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]imidazo[2,1-b][1,3]thiazol-6-amine
CID 63831888
N'-cyclopropyl-N'-methyl-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)ethane-1,2-diamine
CID 47981993
N-hex-5-ynyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 103757363
5-nitro-N-(thiophen-2-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-amine
CID 40725451

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
The IUPAC name of N-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine (CID 18205633) is N-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine.
What is the SMILES notation for N-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
The canonical SMILES for N-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine is Cc1cc(CCNc2nc3sccn3c2[N+](=O)[O-])c(C)n1-c1ccccc1.
What is the InChIKey of N-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
The InChIKey is FCUGRBMEOZXZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-13-12-15(14(2)23(13)16-6-4-3-5-7-16)8-9-20-17-18(24(25)26)22-10-11-27-19(22)21-17/h3-7,10-12,20H,8-9H2,1-2H3.
What are the key properties of N-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
N-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine has a molecular weight of 381.46 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine is sourced from PubChem (CID 18205633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).