4-[1-[(2S,4S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one

C22H20ClF3N6O5S — CID 171441746

IUPAC4-[1-[(2S,4S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one
SMILESCOC1[C@@H](n2cc(-c3csc(=O)[nH]3)nn2)[C@@H](O)C(CO)O[C@H]1c1ccnn1-c1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C22H20ClF3N6O5S/c1-36-20-17(31-7-12(29-30-31)13-9-38-21(35)28-13)18(34)16(8-33)37-19(20)14-4-5-27-32(14)15-6-10(23)2-3-11(15)22(24,25)26/h2-7,9,16-20,33-34H,8H2,1H3,(H,28,35)/t16?,17-,18-,19-,20?/m0/s1
InChIKeyQARCANUVZXZHAX-URTMOLNLSA-N
MW572.95 g/mol
LogP2.60
Rot. Bonds6

About 4-[1-[(2S,4S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one

4-[1-[(2S,4S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one (PubChem CID 171441746) has the molecular formula C22H20ClF3N6O5S and a molecular weight of 572.95 g/mol. Its IUPAC name is 4-[1-[(2S,4S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[1-[(2S,4S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one
PubChem CID171441746
Molecular FormulaC22H20ClF3N6O5S
Molecular Weight572.95 g/mol
Exact Mass572.09
IUPAC Name4-[1-[(2S,4S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one
SMILESCOC1[C@@H](n2cc(-c3csc(=O)[nH]3)nn2)[C@@H](O)C(CO)O[C@H]1c1ccnn1-c1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C22H20ClF3N6O5S/c1-36-20-17(31-7-12(29-30-31)13-9-38-21(35)28-13)18(34)16(8-33)37-19(20)14-4-5-27-32(14)15-6-10(23)2-3-11(15)22(24,25)26/h2-7,9,16-20,33-34H,8H2,1H3,(H,28,35)/t16?,17-,18-,19-,20?/m0/s1
InChIKeyQARCANUVZXZHAX-URTMOLNLSA-N
XLogP2.60
TPSA140.31 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.95
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-[1-[(2S,4S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2S,4S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[1-[(2S,4S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one (CID 171441746) is 4-[1-[(2S,4S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[1-[(2S,4S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[1-[(2S,4S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one is COC1[C@@H](n2cc(-c3csc(=O)[nH]3)nn2)[C@@H](O)C(CO)O[C@H]1c1ccnn1-c1cc(Cl)ccc1C(F)(F)F.
What is the InChIKey of 4-[1-[(2S,4S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one?
The InChIKey is QARCANUVZXZHAX-URTMOLNLSA-N. The full InChI is InChI=1S/C22H20ClF3N6O5S/c1-36-20-17(31-7-12(29-30-31)13-9-38-21(35)28-13)18(34)16(8-33)37-19(20)14-4-5-27-32(14)15-6-10(23)2-3-11(15)22(24,25)26/h2-7,9,16-20,33-34H,8H2,1H3,(H,28,35)/t16?,17-,18-,19-,20?/m0/s1.
What are the key properties of 4-[1-[(2S,4S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one?
4-[1-[(2S,4S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one has a molecular weight of 572.95 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2S,4S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 171441746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).