3-[(2R)-6-[3-chloro-2-fluoro-5-[(5-methyl-1,3-thiazol-2-yl)oxy]phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid

C22H19ClFNO4S — CID 134154415

IUPAC3-[(2R)-6-[3-chloro-2-fluoro-5-[(5-methyl-1,3-thiazol-2-yl)oxy]phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESCc1cnc(Oc2cc(Cl)c(F)c(-c3ccc4c(c3)CC[C@H](CCC(=O)O)O4)c2)s1
InChIInChI=1S/C22H19ClFNO4S/c1-12-11-25-22(30-12)29-16-9-17(21(24)18(23)10-16)13-3-6-19-14(8-13)2-4-15(28-19)5-7-20(26)27/h3,6,8-11,15H,2,4-5,7H2,1H3,(H,26,27)/t15-/m1/s1
InChIKeyLRGYIXNEJRDEDC-OAHLLOKOSA-N
MW447.92 g/mol
LogP6.26
Rot. Bonds6

About 3-[(2R)-6-[3-chloro-2-fluoro-5-[(5-methyl-1,3-thiazol-2-yl)oxy]phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid

3-[(2R)-6-[3-chloro-2-fluoro-5-[(5-methyl-1,3-thiazol-2-yl)oxy]phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid (PubChem CID 134154415) has the molecular formula C22H19ClFNO4S and a molecular weight of 447.92 g/mol. Its IUPAC name is 3-[(2R)-6-[3-chloro-2-fluoro-5-[(5-methyl-1,3-thiazol-2-yl)oxy]phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R)-6-[3-chloro-2-fluoro-5-[(5-methyl-1,3-thiazol-2-yl)oxy]phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
PubChem CID134154415
Molecular FormulaC22H19ClFNO4S
Molecular Weight447.92 g/mol
Exact Mass447.07
IUPAC Name3-[(2R)-6-[3-chloro-2-fluoro-5-[(5-methyl-1,3-thiazol-2-yl)oxy]phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESCc1cnc(Oc2cc(Cl)c(F)c(-c3ccc4c(c3)CC[C@H](CCC(=O)O)O4)c2)s1
InChIInChI=1S/C22H19ClFNO4S/c1-12-11-25-22(30-12)29-16-9-17(21(24)18(23)10-16)13-3-6-19-14(8-13)2-4-15(28-19)5-7-20(26)27/h3,6,8-11,15H,2,4-5,7H2,1H3,(H,26,27)/t15-/m1/s1
InChIKeyLRGYIXNEJRDEDC-OAHLLOKOSA-N
XLogP6.26
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(2R)-6-[3-chloro-2-fluoro-5-[(5-methyl-1,3-thiazol-2-yl)oxy]phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-6-[3-chloro-2-fluoro-5-[(5-methyl-1,3-thiazol-2-yl)oxy]phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The IUPAC name of 3-[(2R)-6-[3-chloro-2-fluoro-5-[(5-methyl-1,3-thiazol-2-yl)oxy]phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid (CID 134154415) is 3-[(2R)-6-[3-chloro-2-fluoro-5-[(5-methyl-1,3-thiazol-2-yl)oxy]phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R)-6-[3-chloro-2-fluoro-5-[(5-methyl-1,3-thiazol-2-yl)oxy]phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R)-6-[3-chloro-2-fluoro-5-[(5-methyl-1,3-thiazol-2-yl)oxy]phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid is Cc1cnc(Oc2cc(Cl)c(F)c(-c3ccc4c(c3)CC[C@H](CCC(=O)O)O4)c2)s1.
What is the InChIKey of 3-[(2R)-6-[3-chloro-2-fluoro-5-[(5-methyl-1,3-thiazol-2-yl)oxy]phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The InChIKey is LRGYIXNEJRDEDC-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H19ClFNO4S/c1-12-11-25-22(30-12)29-16-9-17(21(24)18(23)10-16)13-3-6-19-14(8-13)2-4-15(28-19)5-7-20(26)27/h3,6,8-11,15H,2,4-5,7H2,1H3,(H,26,27)/t15-/m1/s1.
What are the key properties of 3-[(2R)-6-[3-chloro-2-fluoro-5-[(5-methyl-1,3-thiazol-2-yl)oxy]phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
3-[(2R)-6-[3-chloro-2-fluoro-5-[(5-methyl-1,3-thiazol-2-yl)oxy]phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid has a molecular weight of 447.92 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-6-[3-chloro-2-fluoro-5-[(5-methyl-1,3-thiazol-2-yl)oxy]phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid is sourced from PubChem (CID 134154415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).