[2-[2-[2-[(2-chloro-4-methylthiophen-3-yl)amino]-4,5-dihydroimidazol-1-yl]-2-oxoethyl]phenyl]methyl nitrate

C17H17ClN4O4S — CID 24891491

IUPAC[2-[2-[2-[(2-chloro-4-methylthiophen-3-yl)amino]-4,5-dihydroimidazol-1-yl]-2-oxoethyl]phenyl]methyl nitrate
SMILESCc1csc(Cl)c1NC1=NCCN1C(=O)Cc1ccccc1CO[N+](=O)[O-]
InChIInChI=1S/C17H17ClN4O4S/c1-11-10-27-16(18)15(11)20-17-19-6-7-21(17)14(23)8-12-4-2-3-5-13(12)9-26-22(24)25/h2-5,10H,6-9H2,1H3,(H,19,20)
InChIKeyDITFXCIZRIRYAU-UHFFFAOYSA-N
MW408.87 g/mol
LogP3.27
Rot. Bonds6

About [2-[2-[2-[(2-chloro-4-methylthiophen-3-yl)amino]-4,5-dihydroimidazol-1-yl]-2-oxoethyl]phenyl]methyl nitrate

[2-[2-[2-[(2-chloro-4-methylthiophen-3-yl)amino]-4,5-dihydroimidazol-1-yl]-2-oxoethyl]phenyl]methyl nitrate (PubChem CID 24891491) has the molecular formula C17H17ClN4O4S and a molecular weight of 408.87 g/mol. Its IUPAC name is [2-[2-[2-[(2-chloro-4-methylthiophen-3-yl)amino]-4,5-dihydroimidazol-1-yl]-2-oxoethyl]phenyl]methyl nitrate.

Molecular Properties

Compound Name[2-[2-[2-[(2-chloro-4-methylthiophen-3-yl)amino]-4,5-dihydroimidazol-1-yl]-2-oxoethyl]phenyl]methyl nitrate
PubChem CID24891491
Molecular FormulaC17H17ClN4O4S
Molecular Weight408.87 g/mol
Exact Mass408.07
IUPAC Name[2-[2-[2-[(2-chloro-4-methylthiophen-3-yl)amino]-4,5-dihydroimidazol-1-yl]-2-oxoethyl]phenyl]methyl nitrate
SMILESCc1csc(Cl)c1NC1=NCCN1C(=O)Cc1ccccc1CO[N+](=O)[O-]
InChIInChI=1S/C17H17ClN4O4S/c1-11-10-27-16(18)15(11)20-17-19-6-7-21(17)14(23)8-12-4-2-3-5-13(12)9-26-22(24)25/h2-5,10H,6-9H2,1H3,(H,19,20)
InChIKeyDITFXCIZRIRYAU-UHFFFAOYSA-N
XLogP3.27
TPSA97.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.87
LogP ≤ 53.27
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'}

Analyze [2-[2-[2-[(2-chloro-4-methylthiophen-3-yl)amino]-4,5-dihydroimidazol-1-yl]-2-oxoethyl]phenyl]methyl nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-[(2-chloro-4-methylthiophen-3-yl)amino]-4,5-dihydroimidazol-1-yl]-2-oxoethyl]phenyl]methyl nitrate?
The IUPAC name of [2-[2-[2-[(2-chloro-4-methylthiophen-3-yl)amino]-4,5-dihydroimidazol-1-yl]-2-oxoethyl]phenyl]methyl nitrate (CID 24891491) is [2-[2-[2-[(2-chloro-4-methylthiophen-3-yl)amino]-4,5-dihydroimidazol-1-yl]-2-oxoethyl]phenyl]methyl nitrate.
What is the SMILES notation for [2-[2-[2-[(2-chloro-4-methylthiophen-3-yl)amino]-4,5-dihydroimidazol-1-yl]-2-oxoethyl]phenyl]methyl nitrate?
The canonical SMILES for [2-[2-[2-[(2-chloro-4-methylthiophen-3-yl)amino]-4,5-dihydroimidazol-1-yl]-2-oxoethyl]phenyl]methyl nitrate is Cc1csc(Cl)c1NC1=NCCN1C(=O)Cc1ccccc1CO[N+](=O)[O-].
What is the InChIKey of [2-[2-[2-[(2-chloro-4-methylthiophen-3-yl)amino]-4,5-dihydroimidazol-1-yl]-2-oxoethyl]phenyl]methyl nitrate?
The InChIKey is DITFXCIZRIRYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O4S/c1-11-10-27-16(18)15(11)20-17-19-6-7-21(17)14(23)8-12-4-2-3-5-13(12)9-26-22(24)25/h2-5,10H,6-9H2,1H3,(H,19,20).
What are the key properties of [2-[2-[2-[(2-chloro-4-methylthiophen-3-yl)amino]-4,5-dihydroimidazol-1-yl]-2-oxoethyl]phenyl]methyl nitrate?
[2-[2-[2-[(2-chloro-4-methylthiophen-3-yl)amino]-4,5-dihydroimidazol-1-yl]-2-oxoethyl]phenyl]methyl nitrate has a molecular weight of 408.87 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-[(2-chloro-4-methylthiophen-3-yl)amino]-4,5-dihydroimidazol-1-yl]-2-oxoethyl]phenyl]methyl nitrate is sourced from PubChem (CID 24891491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).