(4aS,10S,10aR)-8-(3-chloro-5-fluorophenyl)-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine

C21H20ClFN2O2S — CID 118722350

IUPAC(4aS,10S,10aR)-8-(3-chloro-5-fluorophenyl)-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine
SMILESC[C@]12CCCO[C@@H]1[C@]1(CSC(N)=N1)c1cc(-c3cc(F)cc(Cl)c3)ccc1O2
InChIInChI=1S/C21H20ClFN2O2S/c1-20-5-2-6-26-18(20)21(11-28-19(24)25-21)16-9-12(3-4-17(16)27-20)13-7-14(22)10-15(23)8-13/h3-4,7-10,18H,2,5-6,11H2,1H3,(H2,24,25)/t18-,20-,21-/m0/s1
InChIKeyYYSIZDVURBDWGB-JBACZVJFSA-N
MW418.92 g/mol
LogP4.73
Rot. Bonds1

About (4aS,10S,10aR)-8-(3-chloro-5-fluorophenyl)-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine

(4aS,10S,10aR)-8-(3-chloro-5-fluorophenyl)-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine (PubChem CID 118722350) has the molecular formula C21H20ClFN2O2S and a molecular weight of 418.92 g/mol. Its IUPAC name is (4aS,10S,10aR)-8-(3-chloro-5-fluorophenyl)-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine.

Molecular Properties

Compound Name(4aS,10S,10aR)-8-(3-chloro-5-fluorophenyl)-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine
PubChem CID118722350
Molecular FormulaC21H20ClFN2O2S
Molecular Weight418.92 g/mol
Exact Mass418.09
IUPAC Name(4aS,10S,10aR)-8-(3-chloro-5-fluorophenyl)-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine
SMILESC[C@]12CCCO[C@@H]1[C@]1(CSC(N)=N1)c1cc(-c3cc(F)cc(Cl)c3)ccc1O2
InChIInChI=1S/C21H20ClFN2O2S/c1-20-5-2-6-26-18(20)21(11-28-19(24)25-21)16-9-12(3-4-17(16)27-20)13-7-14(22)10-15(23)8-13/h3-4,7-10,18H,2,5-6,11H2,1H3,(H2,24,25)/t18-,20-,21-/m0/s1
InChIKeyYYSIZDVURBDWGB-JBACZVJFSA-N
XLogP4.73
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,10S,10aR)-8-(3-chloro-5-fluorophenyl)-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,10S,10aR)-8-(3-chloro-5-fluorophenyl)-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine?
The IUPAC name of (4aS,10S,10aR)-8-(3-chloro-5-fluorophenyl)-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine (CID 118722350) is (4aS,10S,10aR)-8-(3-chloro-5-fluorophenyl)-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine.
What is the SMILES notation for (4aS,10S,10aR)-8-(3-chloro-5-fluorophenyl)-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine?
The canonical SMILES for (4aS,10S,10aR)-8-(3-chloro-5-fluorophenyl)-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine is C[C@]12CCCO[C@@H]1[C@]1(CSC(N)=N1)c1cc(-c3cc(F)cc(Cl)c3)ccc1O2.
What is the InChIKey of (4aS,10S,10aR)-8-(3-chloro-5-fluorophenyl)-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine?
The InChIKey is YYSIZDVURBDWGB-JBACZVJFSA-N. The full InChI is InChI=1S/C21H20ClFN2O2S/c1-20-5-2-6-26-18(20)21(11-28-19(24)25-21)16-9-12(3-4-17(16)27-20)13-7-14(22)10-15(23)8-13/h3-4,7-10,18H,2,5-6,11H2,1H3,(H2,24,25)/t18-,20-,21-/m0/s1.
What are the key properties of (4aS,10S,10aR)-8-(3-chloro-5-fluorophenyl)-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine?
(4aS,10S,10aR)-8-(3-chloro-5-fluorophenyl)-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine has a molecular weight of 418.92 g/mol, XLogP of 4.73, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10S,10aR)-8-(3-chloro-5-fluorophenyl)-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine is sourced from PubChem (CID 118722350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).