(2S)-1-[[6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol

C25H18F3N5O2S — CID 162583746

IUPAC(2S)-1-[[6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol
SMILESO[C@H]1Cc2ccccc2C1Nc1nc2ccc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)cc2s1
InChIInChI=1S/C25H18F3N5O2S/c26-25(27,28)21-12-30-23(32-21)18-10-15(7-8-29-18)35-14-5-6-17-20(11-14)36-24(31-17)33-22-16-4-2-1-3-13(16)9-19(22)34/h1-8,10-12,19,22,34H,9H2,(H,30,32)(H,31,33)/t19-,22?/m0/s1
InChIKeyZDWMZUQAJARYBY-YDNXMHBPSA-N
MW509.51 g/mol
LogP5.96
Rot. Bonds5

About (2S)-1-[[6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol

(2S)-1-[[6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol (PubChem CID 162583746) has the molecular formula C25H18F3N5O2S and a molecular weight of 509.51 g/mol. Its IUPAC name is (2S)-1-[[6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol.

Molecular Properties

Compound Name(2S)-1-[[6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol
PubChem CID162583746
Molecular FormulaC25H18F3N5O2S
Molecular Weight509.51 g/mol
Exact Mass509.11
IUPAC Name(2S)-1-[[6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol
SMILESO[C@H]1Cc2ccccc2C1Nc1nc2ccc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)cc2s1
InChIInChI=1S/C25H18F3N5O2S/c26-25(27,28)21-12-30-23(32-21)18-10-15(7-8-29-18)35-14-5-6-17-20(11-14)36-24(31-17)33-22-16-4-2-1-3-13(16)9-19(22)34/h1-8,10-12,19,22,34H,9H2,(H,30,32)(H,31,33)/t19-,22?/m0/s1
InChIKeyZDWMZUQAJARYBY-YDNXMHBPSA-N
XLogP5.96
TPSA95.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.51
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[[6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol?
The IUPAC name of (2S)-1-[[6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol (CID 162583746) is (2S)-1-[[6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol.
What is the SMILES notation for (2S)-1-[[6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol?
The canonical SMILES for (2S)-1-[[6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol is O[C@H]1Cc2ccccc2C1Nc1nc2ccc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)cc2s1.
What is the InChIKey of (2S)-1-[[6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol?
The InChIKey is ZDWMZUQAJARYBY-YDNXMHBPSA-N. The full InChI is InChI=1S/C25H18F3N5O2S/c26-25(27,28)21-12-30-23(32-21)18-10-15(7-8-29-18)35-14-5-6-17-20(11-14)36-24(31-17)33-22-16-4-2-1-3-13(16)9-19(22)34/h1-8,10-12,19,22,34H,9H2,(H,30,32)(H,31,33)/t19-,22?/m0/s1.
What are the key properties of (2S)-1-[[6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol?
(2S)-1-[[6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol has a molecular weight of 509.51 g/mol, XLogP of 5.96, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol is sourced from PubChem (CID 162583746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).