4-[[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]methyl]-3H-1,3-thiazol-2-one

C9H11N5O3S — CID 106382209

IUPAC4-[[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESCc1nc([N+](=O)[O-])c(NCc2csc(=O)[nH]2)n1C
InChIInChI=1S/C9H11N5O3S/c1-5-11-8(14(16)17)7(13(5)2)10-3-6-4-18-9(15)12-6/h4,10H,3H2,1-2H3,(H,12,15)
InChIKeyDZLVWEKSWDYBKC-UHFFFAOYSA-N
MW269.29 g/mol
LogP1.00
Rot. Bonds4

About 4-[[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]methyl]-3H-1,3-thiazol-2-one

4-[[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106382209) has the molecular formula C9H11N5O3S and a molecular weight of 269.29 g/mol. Its IUPAC name is 4-[[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106382209
Molecular FormulaC9H11N5O3S
Molecular Weight269.29 g/mol
Exact Mass269.06
IUPAC Name4-[[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESCc1nc([N+](=O)[O-])c(NCc2csc(=O)[nH]2)n1C
InChIInChI=1S/C9H11N5O3S/c1-5-11-8(14(16)17)7(13(5)2)10-3-6-4-18-9(15)12-6/h4,10H,3H2,1-2H3,(H,12,15)
InChIKeyDZLVWEKSWDYBKC-UHFFFAOYSA-N
XLogP1.00
TPSA105.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 51.00
H-Bond Donors ≤ 52
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

2,3-dimethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine
CID 103883744
2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]acetate
CID 7200415
4-[[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106384288
2,3-dimethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitroimidazol-4-amine
CID 103554789
2,3-dimethyl-5-nitro-N-pyrrol-1-ylimidazol-4-amine
CID 103746170
6-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pyridine-3-carbonitrile
CID 114181486
3-nitro-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pyridine-2-carbonitrile
CID 106382248
4-[[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106384196
4-[(2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 103775093
4-[(2-bromo-5-methyl-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 106382154
2,3-dimethyl-5-nitro-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]imidazol-4-amine
CID 47081019
3-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-methylpropanoic acid
CID 103554595

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]methyl]-3H-1,3-thiazol-2-one (CID 106382209) is 4-[[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]methyl]-3H-1,3-thiazol-2-one is Cc1nc([N+](=O)[O-])c(NCc2csc(=O)[nH]2)n1C.
What is the InChIKey of 4-[[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is DZLVWEKSWDYBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O3S/c1-5-11-8(14(16)17)7(13(5)2)10-3-6-4-18-9(15)12-6/h4,10H,3H2,1-2H3,(H,12,15).
What are the key properties of 4-[[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]methyl]-3H-1,3-thiazol-2-one?
4-[[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 269.29 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106382209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).