N-[(4-methylphenyl)methyl]-2-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)acetamide

C20H18N4O2S — CID 3568644

IUPACN-[(4-methylphenyl)methyl]-2-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)acetamide
SMILESCc1ccc(CNC(=O)CC2Nc3c4ccccc4nc(=S)n3C2=O)cc1
InChIInChI=1S/C20H18N4O2S/c1-12-6-8-13(9-7-12)11-21-17(25)10-16-19(26)24-18(22-16)14-4-2-3-5-15(14)23-20(24)27/h2-9,16,22H,10-11H2,1H3,(H,21,25)
InChIKeyJVCNCBJRPFGHEJ-UHFFFAOYSA-N
MW378.46 g/mol
LogP3.22
Rot. Bonds4

About N-[(4-methylphenyl)methyl]-2-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)acetamide

N-[(4-methylphenyl)methyl]-2-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)acetamide (PubChem CID 3568644) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)acetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)acetamide
PubChem CID3568644
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC NameN-[(4-methylphenyl)methyl]-2-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)acetamide
SMILESCc1ccc(CNC(=O)CC2Nc3c4ccccc4nc(=S)n3C2=O)cc1
InChIInChI=1S/C20H18N4O2S/c1-12-6-8-13(9-7-12)11-21-17(25)10-16-19(26)24-18(22-16)14-4-2-3-5-15(14)23-20(24)27/h2-9,16,22H,10-11H2,1H3,(H,21,25)
InChIKeyJVCNCBJRPFGHEJ-UHFFFAOYSA-N
XLogP3.22
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)acetamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)acetamide (CID 3568644) is N-[(4-methylphenyl)methyl]-2-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)acetamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)acetamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)acetamide is Cc1ccc(CNC(=O)CC2Nc3c4ccccc4nc(=S)n3C2=O)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)acetamide?
The InChIKey is JVCNCBJRPFGHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-12-6-8-13(9-7-12)11-21-17(25)10-16-19(26)24-18(22-16)14-4-2-3-5-15(14)23-20(24)27/h2-9,16,22H,10-11H2,1H3,(H,21,25).
What are the key properties of N-[(4-methylphenyl)methyl]-2-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)acetamide?
N-[(4-methylphenyl)methyl]-2-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)acetamide has a molecular weight of 378.46 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)acetamide is sourced from PubChem (CID 3568644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).