1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-1,4-diazepan-5-one

C25H19F6N5O2S — CID 137021567

IUPAC1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-1,4-diazepan-5-one
SMILESO=C1CCN(c2nc(O)c(C(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)s2)CCN1
InChIInChI=1S/C25H19F6N5O2S/c26-24(27,28)16-3-1-14(18(11-16)25(29,30)31)10-17(13-2-4-19-15(9-13)12-33-35-19)21-22(38)34-23(39-21)36-7-5-20(37)32-6-8-36/h1-4,9,11-12,38H,5-8,10H2,(H,32,37)
InChIKeyQOTQWGQYUGAOOE-UHFFFAOYSA-N
MW567.52 g/mol
LogP3.62
Rot. Bonds4

About 1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-1,4-diazepan-5-one

1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-1,4-diazepan-5-one (PubChem CID 137021567) has the molecular formula C25H19F6N5O2S and a molecular weight of 567.52 g/mol. Its IUPAC name is 1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-1,4-diazepan-5-one
PubChem CID137021567
Molecular FormulaC25H19F6N5O2S
Molecular Weight567.52 g/mol
Exact Mass567.12
IUPAC Name1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-1,4-diazepan-5-one
SMILESO=C1CCN(c2nc(O)c(C(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)s2)CCN1
InChIInChI=1S/C25H19F6N5O2S/c26-24(27,28)16-3-1-14(18(11-16)25(29,30)31)10-17(13-2-4-19-15(9-13)12-33-35-19)21-22(38)34-23(39-21)36-7-5-20(37)32-6-8-36/h1-4,9,11-12,38H,5-8,10H2,(H,32,37)
InChIKeyQOTQWGQYUGAOOE-UHFFFAOYSA-N
XLogP3.62
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.52
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-1,4-diazepan-5-one (CID 137021567) is 1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-1,4-diazepan-5-one is O=C1CCN(c2nc(O)c(C(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)s2)CCN1.
What is the InChIKey of 1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-1,4-diazepan-5-one?
The InChIKey is QOTQWGQYUGAOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F6N5O2S/c26-24(27,28)16-3-1-14(18(11-16)25(29,30)31)10-17(13-2-4-19-15(9-13)12-33-35-19)21-22(38)34-23(39-21)36-7-5-20(37)32-6-8-36/h1-4,9,11-12,38H,5-8,10H2,(H,32,37).
What are the key properties of 1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-1,4-diazepan-5-one?
1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-1,4-diazepan-5-one has a molecular weight of 567.52 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 137021567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).