N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine

C14H12N4O4S — CID 18095773

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
SMILESCN(Cc1ccc2c(c1)OCO2)c1nc2sccn2c1[N+](=O)[O-]
InChIInChI=1S/C14H12N4O4S/c1-16(7-9-2-3-10-11(6-9)22-8-21-10)12-13(18(19)20)17-4-5-23-14(17)15-12/h2-6H,7-8H2,1H3
InChIKeyLUDKSFATVWGMKV-UHFFFAOYSA-N
MW332.34 g/mol
LogP2.67
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine

N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine (PubChem CID 18095773) has the molecular formula C14H12N4O4S and a molecular weight of 332.34 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
PubChem CID18095773
Molecular FormulaC14H12N4O4S
Molecular Weight332.34 g/mol
Exact Mass332.06
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
SMILESCN(Cc1ccc2c(c1)OCO2)c1nc2sccn2c1[N+](=O)[O-]
InChIInChI=1S/C14H12N4O4S/c1-16(7-9-2-3-10-11(6-9)22-8-21-10)12-13(18(19)20)17-4-5-23-14(17)15-12/h2-6H,7-8H2,1H3
InChIKeyLUDKSFATVWGMKV-UHFFFAOYSA-N
XLogP2.67
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine with MolForge

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Related Compounds

5-[methyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]pentan-1-ol
CID 107203480
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-nitroimidazo[2,1-b][1,3]thiazole
CID 18095457
1-[benzyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-2-methylpropan-2-ol
CID 133435526
1-benzyl-3-[[methyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]pyrrolidin-3-ol
CID 133497094
N-methyl-5-nitro-N-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]imidazo[2,1-b][1,3]thiazol-6-amine
CID 86902705
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 71892726
4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-nitrobenzonitrile
CID 16796293
2-[cyclopentyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]acetic acid
CID 60838498
N'-cyclopropyl-N'-methyl-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)ethane-1,2-diamine
CID 47981993
1-N-benzyl-1-N-methyl-2-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)propane-1,2-diamine
CID 133435883
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-N-methyl-5-nitropyrimidin-4-amine
CID 23478091
5-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-methylthiophene-2-carboxamide
CID 18116239

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine (CID 18095773) is N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine is CN(Cc1ccc2c(c1)OCO2)c1nc2sccn2c1[N+](=O)[O-].
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
The InChIKey is LUDKSFATVWGMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O4S/c1-16(7-9-2-3-10-11(6-9)22-8-21-10)12-13(18(19)20)17-4-5-23-14(17)15-12/h2-6H,7-8H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine has a molecular weight of 332.34 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine is sourced from PubChem (CID 18095773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).