4-hydroxy-3-[2-(4-hydroxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one

C22H16F3NO4S — CID 135526710

IUPAC4-hydroxy-3-[2-(4-hydroxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
SMILESCc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3SC(c3ccc(O)cc3)C2)c(=O)o1
InChIInChI=1S/C22H16F3NO4S/c1-11-8-17(28)20(21(29)30-11)16-10-19(12-2-5-14(27)6-3-12)31-18-7-4-13(22(23,24)25)9-15(18)26-16/h2-9,19,27-28H,10H2,1H3
InChIKeyITBOLXSQGKMINB-UHFFFAOYSA-N
MW447.43 g/mol
LogP5.74
Rot. Bonds2

About 4-hydroxy-3-[2-(4-hydroxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one

4-hydroxy-3-[2-(4-hydroxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one (PubChem CID 135526710) has the molecular formula C22H16F3NO4S and a molecular weight of 447.43 g/mol. Its IUPAC name is 4-hydroxy-3-[2-(4-hydroxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[2-(4-hydroxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
PubChem CID135526710
Molecular FormulaC22H16F3NO4S
Molecular Weight447.43 g/mol
Exact Mass447.08
IUPAC Name4-hydroxy-3-[2-(4-hydroxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
SMILESCc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3SC(c3ccc(O)cc3)C2)c(=O)o1
InChIInChI=1S/C22H16F3NO4S/c1-11-8-17(28)20(21(29)30-11)16-10-19(12-2-5-14(27)6-3-12)31-18-7-4-13(22(23,24)25)9-15(18)26-16/h2-9,19,27-28H,10H2,1H3
InChIKeyITBOLXSQGKMINB-UHFFFAOYSA-N
XLogP5.74
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.43
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[2-(4-hydroxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one?
The IUPAC name of 4-hydroxy-3-[2-(4-hydroxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one (CID 135526710) is 4-hydroxy-3-[2-(4-hydroxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-[2-(4-hydroxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-[2-(4-hydroxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one is Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3SC(c3ccc(O)cc3)C2)c(=O)o1.
What is the InChIKey of 4-hydroxy-3-[2-(4-hydroxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one?
The InChIKey is ITBOLXSQGKMINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO4S/c1-11-8-17(28)20(21(29)30-11)16-10-19(12-2-5-14(27)6-3-12)31-18-7-4-13(22(23,24)25)9-15(18)26-16/h2-9,19,27-28H,10H2,1H3.
What are the key properties of 4-hydroxy-3-[2-(4-hydroxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one?
4-hydroxy-3-[2-(4-hydroxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one has a molecular weight of 447.43 g/mol, XLogP of 5.74, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[2-(4-hydroxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one is sourced from PubChem (CID 135526710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).