(3S,5S,7aR)-3,5-bis(4-chlorophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]thiazolo[3,4-c][1,3]oxazole

C17H15Cl2NOS — CID 101490656

IUPAC(3S,5S,7aR)-3,5-bis(4-chlorophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]thiazolo[3,4-c][1,3]oxazole
SMILESClc1ccc([C@@H]2OC[C@@H]3CS[C@@H](c4ccc(Cl)cc4)N32)cc1
InChIInChI=1S/C17H15Cl2NOS/c18-13-5-1-11(2-6-13)16-20-15(9-21-16)10-22-17(20)12-3-7-14(19)8-4-12/h1-8,15-17H,9-10H2/t15-,16+,17+/m1/s1
InChIKeyYTFXWRPJZBKKFW-IKGGRYGDSA-N
MW352.29 g/mol
LogP5.14
Rot. Bonds2

About (3S,5S,7aR)-3,5-bis(4-chlorophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]thiazolo[3,4-c][1,3]oxazole

(3S,5S,7aR)-3,5-bis(4-chlorophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]thiazolo[3,4-c][1,3]oxazole (PubChem CID 101490656) has the molecular formula C17H15Cl2NOS and a molecular weight of 352.29 g/mol. Its IUPAC name is (3S,5S,7aR)-3,5-bis(4-chlorophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]thiazolo[3,4-c][1,3]oxazole.

Molecular Properties

Compound Name(3S,5S,7aR)-3,5-bis(4-chlorophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]thiazolo[3,4-c][1,3]oxazole
PubChem CID101490656
Molecular FormulaC17H15Cl2NOS
Molecular Weight352.29 g/mol
Exact Mass351.03
IUPAC Name(3S,5S,7aR)-3,5-bis(4-chlorophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]thiazolo[3,4-c][1,3]oxazole
SMILESClc1ccc([C@@H]2OC[C@@H]3CS[C@@H](c4ccc(Cl)cc4)N32)cc1
InChIInChI=1S/C17H15Cl2NOS/c18-13-5-1-11(2-6-13)16-20-15(9-21-16)10-22-17(20)12-3-7-14(19)8-4-12/h1-8,15-17H,9-10H2/t15-,16+,17+/m1/s1
InChIKeyYTFXWRPJZBKKFW-IKGGRYGDSA-N
XLogP5.14
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.29
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,7aR)-3,5-bis(4-chlorophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]thiazolo[3,4-c][1,3]oxazole?
The IUPAC name of (3S,5S,7aR)-3,5-bis(4-chlorophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]thiazolo[3,4-c][1,3]oxazole (CID 101490656) is (3S,5S,7aR)-3,5-bis(4-chlorophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]thiazolo[3,4-c][1,3]oxazole.
What is the SMILES notation for (3S,5S,7aR)-3,5-bis(4-chlorophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]thiazolo[3,4-c][1,3]oxazole?
The canonical SMILES for (3S,5S,7aR)-3,5-bis(4-chlorophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]thiazolo[3,4-c][1,3]oxazole is Clc1ccc([C@@H]2OC[C@@H]3CS[C@@H](c4ccc(Cl)cc4)N32)cc1.
What is the InChIKey of (3S,5S,7aR)-3,5-bis(4-chlorophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]thiazolo[3,4-c][1,3]oxazole?
The InChIKey is YTFXWRPJZBKKFW-IKGGRYGDSA-N. The full InChI is InChI=1S/C17H15Cl2NOS/c18-13-5-1-11(2-6-13)16-20-15(9-21-16)10-22-17(20)12-3-7-14(19)8-4-12/h1-8,15-17H,9-10H2/t15-,16+,17+/m1/s1.
What are the key properties of (3S,5S,7aR)-3,5-bis(4-chlorophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]thiazolo[3,4-c][1,3]oxazole?
(3S,5S,7aR)-3,5-bis(4-chlorophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]thiazolo[3,4-c][1,3]oxazole has a molecular weight of 352.29 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,7aR)-3,5-bis(4-chlorophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]thiazolo[3,4-c][1,3]oxazole is sourced from PubChem (CID 101490656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).