[3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-[2-(trifluoromethyl)phenyl]methanone

C25H15F3N2O2S2 — CID 139403913

IUPAC[3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESNc1csc(-c2ccc(-c3c(C(=O)c4ccccc4C(F)(F)F)sc4cc(O)ccc34)cc2)n1
InChIInChI=1S/C25H15F3N2O2S2/c26-25(27,28)18-4-2-1-3-16(18)22(32)23-21(17-10-9-15(31)11-19(17)34-23)13-5-7-14(8-6-13)24-30-20(29)12-33-24/h1-12,31H,29H2
InChIKeyWFEBEZBDSCKPDC-UHFFFAOYSA-N
MW496.54 g/mol
LogP7.23
Rot. Bonds4

About [3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-[2-(trifluoromethyl)phenyl]methanone

[3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 139403913) has the molecular formula C25H15F3N2O2S2 and a molecular weight of 496.54 g/mol. Its IUPAC name is [3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID139403913
Molecular FormulaC25H15F3N2O2S2
Molecular Weight496.54 g/mol
Exact Mass496.05
IUPAC Name[3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESNc1csc(-c2ccc(-c3c(C(=O)c4ccccc4C(F)(F)F)sc4cc(O)ccc34)cc2)n1
InChIInChI=1S/C25H15F3N2O2S2/c26-25(27,28)18-4-2-1-3-16(18)22(32)23-21(17-10-9-15(31)11-19(17)34-23)13-5-7-14(8-6-13)24-30-20(29)12-33-24/h1-12,31H,29H2
InChIKeyWFEBEZBDSCKPDC-UHFFFAOYSA-N
XLogP7.23
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.54
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 139403913) is [3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-[2-(trifluoromethyl)phenyl]methanone is Nc1csc(-c2ccc(-c3c(C(=O)c4ccccc4C(F)(F)F)sc4cc(O)ccc34)cc2)n1.
What is the InChIKey of [3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is WFEBEZBDSCKPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F3N2O2S2/c26-25(27,28)18-4-2-1-3-16(18)22(32)23-21(17-10-9-15(31)11-19(17)34-23)13-5-7-14(8-6-13)24-30-20(29)12-33-24/h1-12,31H,29H2.
What are the key properties of [3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-[2-(trifluoromethyl)phenyl]methanone?
[3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 496.54 g/mol, XLogP of 7.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 139403913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).