(5S)-5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one

C15H8ClF6NO3S — CID 11004529

IUPAC(5S)-5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one
SMILESO=C1OC(C(F)(F)F)(C(F)(F)F)O[C@H]1Cc1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H8ClF6NO3S/c16-8-3-1-7(2-4-8)11-23-9(6-27-11)5-10-12(24)26-13(25-10,14(17,18)19)15(20,21)22/h1-4,6,10H,5H2/t10-/m0/s1
InChIKeyXVUVTXSEEWCBPC-JTQLQIEISA-N
MW431.74 g/mol
LogP4.77
Rot. Bonds3

About (5S)-5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one

(5S)-5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one (PubChem CID 11004529) has the molecular formula C15H8ClF6NO3S and a molecular weight of 431.74 g/mol. Its IUPAC name is (5S)-5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(5S)-5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one
PubChem CID11004529
Molecular FormulaC15H8ClF6NO3S
Molecular Weight431.74 g/mol
Exact Mass430.98
IUPAC Name(5S)-5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one
SMILESO=C1OC(C(F)(F)F)(C(F)(F)F)O[C@H]1Cc1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H8ClF6NO3S/c16-8-3-1-7(2-4-8)11-23-9(6-27-11)5-10-12(24)26-13(25-10,14(17,18)19)15(20,21)22/h1-4,6,10H,5H2/t10-/m0/s1
InChIKeyXVUVTXSEEWCBPC-JTQLQIEISA-N
XLogP4.77
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.74
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one?
The IUPAC name of (5S)-5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one (CID 11004529) is (5S)-5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one.
What is the SMILES notation for (5S)-5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one?
The canonical SMILES for (5S)-5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one is O=C1OC(C(F)(F)F)(C(F)(F)F)O[C@H]1Cc1csc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of (5S)-5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one?
The InChIKey is XVUVTXSEEWCBPC-JTQLQIEISA-N. The full InChI is InChI=1S/C15H8ClF6NO3S/c16-8-3-1-7(2-4-8)11-23-9(6-27-11)5-10-12(24)26-13(25-10,14(17,18)19)15(20,21)22/h1-4,6,10H,5H2/t10-/m0/s1.
What are the key properties of (5S)-5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one?
(5S)-5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one has a molecular weight of 431.74 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one is sourced from PubChem (CID 11004529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).