2-[3-[[(4S)-2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methoxy]phenyl]acetic acid

C23H20F3NO3S — CID 59732678

IUPAC2-[3-[[(4S)-2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(OC[C@H]2CCCc3sc(-c4ccc(C(F)(F)F)cc4)nc32)c1
InChIInChI=1S/C23H20F3NO3S/c24-23(25,26)17-9-7-15(8-10-17)22-27-21-16(4-2-6-19(21)31-22)13-30-18-5-1-3-14(11-18)12-20(28)29/h1,3,5,7-11,16H,2,4,6,12-13H2,(H,28,29)/t16-/m1/s1
InChIKeyAYEMAHRIKLHTPJ-MRXNPFEDSA-N
MW447.48 g/mol
LogP5.95
Rot. Bonds6

About 2-[3-[[(4S)-2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methoxy]phenyl]acetic acid

2-[3-[[(4S)-2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methoxy]phenyl]acetic acid (PubChem CID 59732678) has the molecular formula C23H20F3NO3S and a molecular weight of 447.48 g/mol. Its IUPAC name is 2-[3-[[(4S)-2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[(4S)-2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methoxy]phenyl]acetic acid
PubChem CID59732678
Molecular FormulaC23H20F3NO3S
Molecular Weight447.48 g/mol
Exact Mass447.11
IUPAC Name2-[3-[[(4S)-2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(OC[C@H]2CCCc3sc(-c4ccc(C(F)(F)F)cc4)nc32)c1
InChIInChI=1S/C23H20F3NO3S/c24-23(25,26)17-9-7-15(8-10-17)22-27-21-16(4-2-6-19(21)31-22)13-30-18-5-1-3-14(11-18)12-20(28)29/h1,3,5,7-11,16H,2,4,6,12-13H2,(H,28,29)/t16-/m1/s1
InChIKeyAYEMAHRIKLHTPJ-MRXNPFEDSA-N
XLogP5.95
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.48
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(4S)-2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[[(4S)-2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methoxy]phenyl]acetic acid (CID 59732678) is 2-[3-[[(4S)-2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[(4S)-2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[(4S)-2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methoxy]phenyl]acetic acid is O=C(O)Cc1cccc(OC[C@H]2CCCc3sc(-c4ccc(C(F)(F)F)cc4)nc32)c1.
What is the InChIKey of 2-[3-[[(4S)-2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methoxy]phenyl]acetic acid?
The InChIKey is AYEMAHRIKLHTPJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H20F3NO3S/c24-23(25,26)17-9-7-15(8-10-17)22-27-21-16(4-2-6-19(21)31-22)13-30-18-5-1-3-14(11-18)12-20(28)29/h1,3,5,7-11,16H,2,4,6,12-13H2,(H,28,29)/t16-/m1/s1.
What are the key properties of 2-[3-[[(4S)-2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methoxy]phenyl]acetic acid?
2-[3-[[(4S)-2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methoxy]phenyl]acetic acid has a molecular weight of 447.48 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(4S)-2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 59732678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).