2'-amino-6-(3-isocyanophenyl)-3'-methyl-1,1-dioxo-2-phenylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-4'-one

C25H20N4O3S — CID 58424562

IUPAC2'-amino-6-(3-isocyanophenyl)-3'-methyl-1,1-dioxo-2-phenylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-4'-one
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C2(CC(c4ccccc4)S3(=O)=O)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C25H20N4O3S/c1-27-19-10-6-9-17(13-19)18-11-12-21-20(14-18)25(23(30)29(2)24(26)28-25)15-22(33(21,31)32)16-7-4-3-5-8-16/h3-14,22H,15H2,2H3,(H2,26,28)
InChIKeyDYYHTPVIIIKHPA-UHFFFAOYSA-N
MW456.53 g/mol
LogP3.81
Rot. Bonds2

About 2'-amino-6-(3-isocyanophenyl)-3'-methyl-1,1-dioxo-2-phenylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-4'-one

2'-amino-6-(3-isocyanophenyl)-3'-methyl-1,1-dioxo-2-phenylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-4'-one (PubChem CID 58424562) has the molecular formula C25H20N4O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is 2'-amino-6-(3-isocyanophenyl)-3'-methyl-1,1-dioxo-2-phenylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-4'-one.

Molecular Properties

Compound Name2'-amino-6-(3-isocyanophenyl)-3'-methyl-1,1-dioxo-2-phenylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-4'-one
PubChem CID58424562
Molecular FormulaC25H20N4O3S
Molecular Weight456.53 g/mol
Exact Mass456.13
IUPAC Name2'-amino-6-(3-isocyanophenyl)-3'-methyl-1,1-dioxo-2-phenylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-4'-one
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C2(CC(c4ccccc4)S3(=O)=O)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C25H20N4O3S/c1-27-19-10-6-9-17(13-19)18-11-12-21-20(14-18)25(23(30)29(2)24(26)28-25)15-22(33(21,31)32)16-7-4-3-5-8-16/h3-14,22H,15H2,2H3,(H2,26,28)
InChIKeyDYYHTPVIIIKHPA-UHFFFAOYSA-N
XLogP3.81
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2'-amino-6-(3-isocyanophenyl)-3'-methyl-1,1-dioxo-2-phenylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-4'-one?
The IUPAC name of 2'-amino-6-(3-isocyanophenyl)-3'-methyl-1,1-dioxo-2-phenylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-4'-one (CID 58424562) is 2'-amino-6-(3-isocyanophenyl)-3'-methyl-1,1-dioxo-2-phenylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-4'-one.
What is the SMILES notation for 2'-amino-6-(3-isocyanophenyl)-3'-methyl-1,1-dioxo-2-phenylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-4'-one?
The canonical SMILES for 2'-amino-6-(3-isocyanophenyl)-3'-methyl-1,1-dioxo-2-phenylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-4'-one is [C-]#[N+]c1cccc(-c2ccc3c(c2)C2(CC(c4ccccc4)S3(=O)=O)N=C(N)N(C)C2=O)c1.
What is the InChIKey of 2'-amino-6-(3-isocyanophenyl)-3'-methyl-1,1-dioxo-2-phenylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-4'-one?
The InChIKey is DYYHTPVIIIKHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3S/c1-27-19-10-6-9-17(13-19)18-11-12-21-20(14-18)25(23(30)29(2)24(26)28-25)15-22(33(21,31)32)16-7-4-3-5-8-16/h3-14,22H,15H2,2H3,(H2,26,28).
What are the key properties of 2'-amino-6-(3-isocyanophenyl)-3'-methyl-1,1-dioxo-2-phenylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-4'-one?
2'-amino-6-(3-isocyanophenyl)-3'-methyl-1,1-dioxo-2-phenylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-4'-one has a molecular weight of 456.53 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-6-(3-isocyanophenyl)-3'-methyl-1,1-dioxo-2-phenylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-4'-one is sourced from PubChem (CID 58424562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).