(2R)-2-[[5-[[3-chloro-4-(trifluoromethoxy)phenyl]methylsulfanyl]-1-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]propan-1-ol

C16H14ClF3N4O3S2 — CID 140542893

IUPAC(2R)-2-[[5-[[3-chloro-4-(trifluoromethoxy)phenyl]methylsulfanyl]-1-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]propan-1-ol
SMILESC[C@H](CO)Nc1nc(SCc2ccc(OC(F)(F)F)c(Cl)c2)nc2c1S(=O)C=N2
InChIInChI=1S/C16H14ClF3N4O3S2/c1-8(5-25)22-14-12-13(21-7-29(12)26)23-15(24-14)28-6-9-2-3-11(10(17)4-9)27-16(18,19)20/h2-4,7-8,25H,5-6H2,1H3,(H,22,23,24)/t8-,29?/m1/s1
InChIKeyDSDKIOIPDFTXBY-VLGWLKMLSA-N
MW466.89 g/mol
LogP3.89
Rot. Bonds7

About (2R)-2-[[5-[[3-chloro-4-(trifluoromethoxy)phenyl]methylsulfanyl]-1-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]propan-1-ol

(2R)-2-[[5-[[3-chloro-4-(trifluoromethoxy)phenyl]methylsulfanyl]-1-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]propan-1-ol (PubChem CID 140542893) has the molecular formula C16H14ClF3N4O3S2 and a molecular weight of 466.89 g/mol. Its IUPAC name is (2R)-2-[[5-[[3-chloro-4-(trifluoromethoxy)phenyl]methylsulfanyl]-1-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[5-[[3-chloro-4-(trifluoromethoxy)phenyl]methylsulfanyl]-1-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]propan-1-ol
PubChem CID140542893
Molecular FormulaC16H14ClF3N4O3S2
Molecular Weight466.89 g/mol
Exact Mass466.01
IUPAC Name(2R)-2-[[5-[[3-chloro-4-(trifluoromethoxy)phenyl]methylsulfanyl]-1-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]propan-1-ol
SMILESC[C@H](CO)Nc1nc(SCc2ccc(OC(F)(F)F)c(Cl)c2)nc2c1S(=O)C=N2
InChIInChI=1S/C16H14ClF3N4O3S2/c1-8(5-25)22-14-12-13(21-7-29(12)26)23-15(24-14)28-6-9-2-3-11(10(17)4-9)27-16(18,19)20/h2-4,7-8,25H,5-6H2,1H3,(H,22,23,24)/t8-,29?/m1/s1
InChIKeyDSDKIOIPDFTXBY-VLGWLKMLSA-N
XLogP3.89
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.89
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[[5-[[3-chloro-4-(trifluoromethoxy)phenyl]methylsulfanyl]-1-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[[3-chloro-4-(trifluoromethoxy)phenyl]methylsulfanyl]-1-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]propan-1-ol?
The IUPAC name of (2R)-2-[[5-[[3-chloro-4-(trifluoromethoxy)phenyl]methylsulfanyl]-1-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]propan-1-ol (CID 140542893) is (2R)-2-[[5-[[3-chloro-4-(trifluoromethoxy)phenyl]methylsulfanyl]-1-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]propan-1-ol.
What is the SMILES notation for (2R)-2-[[5-[[3-chloro-4-(trifluoromethoxy)phenyl]methylsulfanyl]-1-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]propan-1-ol?
The canonical SMILES for (2R)-2-[[5-[[3-chloro-4-(trifluoromethoxy)phenyl]methylsulfanyl]-1-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]propan-1-ol is C[C@H](CO)Nc1nc(SCc2ccc(OC(F)(F)F)c(Cl)c2)nc2c1S(=O)C=N2.
What is the InChIKey of (2R)-2-[[5-[[3-chloro-4-(trifluoromethoxy)phenyl]methylsulfanyl]-1-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]propan-1-ol?
The InChIKey is DSDKIOIPDFTXBY-VLGWLKMLSA-N. The full InChI is InChI=1S/C16H14ClF3N4O3S2/c1-8(5-25)22-14-12-13(21-7-29(12)26)23-15(24-14)28-6-9-2-3-11(10(17)4-9)27-16(18,19)20/h2-4,7-8,25H,5-6H2,1H3,(H,22,23,24)/t8-,29?/m1/s1.
What are the key properties of (2R)-2-[[5-[[3-chloro-4-(trifluoromethoxy)phenyl]methylsulfanyl]-1-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]propan-1-ol?
(2R)-2-[[5-[[3-chloro-4-(trifluoromethoxy)phenyl]methylsulfanyl]-1-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]propan-1-ol has a molecular weight of 466.89 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[[3-chloro-4-(trifluoromethoxy)phenyl]methylsulfanyl]-1-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]propan-1-ol is sourced from PubChem (CID 140542893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).