2'-amino-6-(3-chloro-5-fluorophenyl)-2,2,3'-trimethylspiro[3H-thiochromene-4,5'-imidazole]-4'-one

C20H19ClFN3OS — CID 71624581

IUPAC2'-amino-6-(3-chloro-5-fluorophenyl)-2,2,3'-trimethylspiro[3H-thiochromene-4,5'-imidazole]-4'-one
SMILESCN1C(=O)C2(CC(C)(C)Sc3ccc(-c4cc(F)cc(Cl)c4)cc32)N=C1N
InChIInChI=1S/C20H19ClFN3OS/c1-19(2)10-20(17(26)25(3)18(23)24-20)15-8-11(4-5-16(15)27-19)12-6-13(21)9-14(22)7-12/h4-9H,10H2,1-3H3,(H2,23,24)
InChIKeyGXJIAAQHNJAEQT-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.40
Rot. Bonds1

About 2'-amino-6-(3-chloro-5-fluorophenyl)-2,2,3'-trimethylspiro[3H-thiochromene-4,5'-imidazole]-4'-one

2'-amino-6-(3-chloro-5-fluorophenyl)-2,2,3'-trimethylspiro[3H-thiochromene-4,5'-imidazole]-4'-one (PubChem CID 71624581) has the molecular formula C20H19ClFN3OS and a molecular weight of 403.91 g/mol. Its IUPAC name is 2'-amino-6-(3-chloro-5-fluorophenyl)-2,2,3'-trimethylspiro[3H-thiochromene-4,5'-imidazole]-4'-one.

Molecular Properties

Compound Name2'-amino-6-(3-chloro-5-fluorophenyl)-2,2,3'-trimethylspiro[3H-thiochromene-4,5'-imidazole]-4'-one
PubChem CID71624581
Molecular FormulaC20H19ClFN3OS
Molecular Weight403.91 g/mol
Exact Mass403.09
IUPAC Name2'-amino-6-(3-chloro-5-fluorophenyl)-2,2,3'-trimethylspiro[3H-thiochromene-4,5'-imidazole]-4'-one
SMILESCN1C(=O)C2(CC(C)(C)Sc3ccc(-c4cc(F)cc(Cl)c4)cc32)N=C1N
InChIInChI=1S/C20H19ClFN3OS/c1-19(2)10-20(17(26)25(3)18(23)24-20)15-8-11(4-5-16(15)27-19)12-6-13(21)9-14(22)7-12/h4-9H,10H2,1-3H3,(H2,23,24)
InChIKeyGXJIAAQHNJAEQT-UHFFFAOYSA-N
XLogP4.40
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2'-amino-6-(3-chloro-5-fluorophenyl)-2,2,3'-trimethylspiro[3H-thiochromene-4,5'-imidazole]-4'-one?
The IUPAC name of 2'-amino-6-(3-chloro-5-fluorophenyl)-2,2,3'-trimethylspiro[3H-thiochromene-4,5'-imidazole]-4'-one (CID 71624581) is 2'-amino-6-(3-chloro-5-fluorophenyl)-2,2,3'-trimethylspiro[3H-thiochromene-4,5'-imidazole]-4'-one.
What is the SMILES notation for 2'-amino-6-(3-chloro-5-fluorophenyl)-2,2,3'-trimethylspiro[3H-thiochromene-4,5'-imidazole]-4'-one?
The canonical SMILES for 2'-amino-6-(3-chloro-5-fluorophenyl)-2,2,3'-trimethylspiro[3H-thiochromene-4,5'-imidazole]-4'-one is CN1C(=O)C2(CC(C)(C)Sc3ccc(-c4cc(F)cc(Cl)c4)cc32)N=C1N.
What is the InChIKey of 2'-amino-6-(3-chloro-5-fluorophenyl)-2,2,3'-trimethylspiro[3H-thiochromene-4,5'-imidazole]-4'-one?
The InChIKey is GXJIAAQHNJAEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3OS/c1-19(2)10-20(17(26)25(3)18(23)24-20)15-8-11(4-5-16(15)27-19)12-6-13(21)9-14(22)7-12/h4-9H,10H2,1-3H3,(H2,23,24).
What are the key properties of 2'-amino-6-(3-chloro-5-fluorophenyl)-2,2,3'-trimethylspiro[3H-thiochromene-4,5'-imidazole]-4'-one?
2'-amino-6-(3-chloro-5-fluorophenyl)-2,2,3'-trimethylspiro[3H-thiochromene-4,5'-imidazole]-4'-one has a molecular weight of 403.91 g/mol, XLogP of 4.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-6-(3-chloro-5-fluorophenyl)-2,2,3'-trimethylspiro[3H-thiochromene-4,5'-imidazole]-4'-one is sourced from PubChem (CID 71624581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).