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

C23H22FNO5S — CID 134146720

IUPAC3-[(2R)-6-[2-fluoro-3-methoxy-5-[(5-methyl-1,3-thiazol-2-yl)oxy]phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESCOc1cc(Oc2ncc(C)s2)cc(-c2ccc3c(c2)CC[C@H](CCC(=O)O)O3)c1F
InChIInChI=1S/C23H22FNO5S/c1-13-12-25-23(31-13)30-17-10-18(22(24)20(11-17)28-2)14-4-7-19-15(9-14)3-5-16(29-19)6-8-21(26)27/h4,7,9-12,16H,3,5-6,8H2,1-2H3,(H,26,27)/t16-/m1/s1
InChIKeyHICVLXFTBNJIEQ-MRXNPFEDSA-N
MW443.50 g/mol
LogP5.62
Rot. Bonds7

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

3-[(2R)-6-[2-fluoro-3-methoxy-5-[(5-methyl-1,3-thiazol-2-yl)oxy]phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid (PubChem CID 134146720) has the molecular formula C23H22FNO5S and a molecular weight of 443.50 g/mol. Its IUPAC name is 3-[(2R)-6-[2-fluoro-3-methoxy-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-[2-fluoro-3-methoxy-5-[(5-methyl-1,3-thiazol-2-yl)oxy]phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
PubChem CID134146720
Molecular FormulaC23H22FNO5S
Molecular Weight443.50 g/mol
Exact Mass443.12
IUPAC Name3-[(2R)-6-[2-fluoro-3-methoxy-5-[(5-methyl-1,3-thiazol-2-yl)oxy]phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESCOc1cc(Oc2ncc(C)s2)cc(-c2ccc3c(c2)CC[C@H](CCC(=O)O)O3)c1F
InChIInChI=1S/C23H22FNO5S/c1-13-12-25-23(31-13)30-17-10-18(22(24)20(11-17)28-2)14-4-7-19-15(9-14)3-5-16(29-19)6-8-21(26)27/h4,7,9-12,16H,3,5-6,8H2,1-2H3,(H,26,27)/t16-/m1/s1
InChIKeyHICVLXFTBNJIEQ-MRXNPFEDSA-N
XLogP5.62
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(2R)-6-[2-fluoro-3-methoxy-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-[2-fluoro-3-methoxy-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-[2-fluoro-3-methoxy-5-[(5-methyl-1,3-thiazol-2-yl)oxy]phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid (CID 134146720) is 3-[(2R)-6-[2-fluoro-3-methoxy-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-[2-fluoro-3-methoxy-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-[2-fluoro-3-methoxy-5-[(5-methyl-1,3-thiazol-2-yl)oxy]phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid is COc1cc(Oc2ncc(C)s2)cc(-c2ccc3c(c2)CC[C@H](CCC(=O)O)O3)c1F.
What is the InChIKey of 3-[(2R)-6-[2-fluoro-3-methoxy-5-[(5-methyl-1,3-thiazol-2-yl)oxy]phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The InChIKey is HICVLXFTBNJIEQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H22FNO5S/c1-13-12-25-23(31-13)30-17-10-18(22(24)20(11-17)28-2)14-4-7-19-15(9-14)3-5-16(29-19)6-8-21(26)27/h4,7,9-12,16H,3,5-6,8H2,1-2H3,(H,26,27)/t16-/m1/s1.
What are the key properties of 3-[(2R)-6-[2-fluoro-3-methoxy-5-[(5-methyl-1,3-thiazol-2-yl)oxy]phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
3-[(2R)-6-[2-fluoro-3-methoxy-5-[(5-methyl-1,3-thiazol-2-yl)oxy]phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid has a molecular weight of 443.50 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-6-[2-fluoro-3-methoxy-5-[(5-methyl-1,3-thiazol-2-yl)oxy]phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid is sourced from PubChem (CID 134146720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).