(5-fluoro-2-methylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone

C25H16FNO3S2 — CID 139403968

IUPAC(5-fluoro-2-methylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone
SMILESCc1ccc(F)cc1C(=O)c1sc2cc(O)ccc2c1-c1ccc(-c2nc(O)cs2)cc1
InChIInChI=1S/C25H16FNO3S2/c1-13-2-7-16(26)10-19(13)23(30)24-22(18-9-8-17(28)11-20(18)32-24)14-3-5-15(6-4-14)25-27-21(29)12-31-25/h2-12,28-29H,1H3
InChIKeyYAQUINKMYDORND-UHFFFAOYSA-N
MW461.54 g/mol
LogP6.78
Rot. Bonds4

About (5-fluoro-2-methylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone

(5-fluoro-2-methylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone (PubChem CID 139403968) has the molecular formula C25H16FNO3S2 and a molecular weight of 461.54 g/mol. Its IUPAC name is (5-fluoro-2-methylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-2-methylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone
PubChem CID139403968
Molecular FormulaC25H16FNO3S2
Molecular Weight461.54 g/mol
Exact Mass461.06
IUPAC Name(5-fluoro-2-methylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone
SMILESCc1ccc(F)cc1C(=O)c1sc2cc(O)ccc2c1-c1ccc(-c2nc(O)cs2)cc1
InChIInChI=1S/C25H16FNO3S2/c1-13-2-7-16(26)10-19(13)23(30)24-22(18-9-8-17(28)11-20(18)32-24)14-3-5-15(6-4-14)25-27-21(29)12-31-25/h2-12,28-29H,1H3
InChIKeyYAQUINKMYDORND-UHFFFAOYSA-N
XLogP6.78
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-methylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone?
The IUPAC name of (5-fluoro-2-methylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone (CID 139403968) is (5-fluoro-2-methylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone.
What is the SMILES notation for (5-fluoro-2-methylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone?
The canonical SMILES for (5-fluoro-2-methylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone is Cc1ccc(F)cc1C(=O)c1sc2cc(O)ccc2c1-c1ccc(-c2nc(O)cs2)cc1.
What is the InChIKey of (5-fluoro-2-methylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone?
The InChIKey is YAQUINKMYDORND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16FNO3S2/c1-13-2-7-16(26)10-19(13)23(30)24-22(18-9-8-17(28)11-20(18)32-24)14-3-5-15(6-4-14)25-27-21(29)12-31-25/h2-12,28-29H,1H3.
What are the key properties of (5-fluoro-2-methylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone?
(5-fluoro-2-methylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone has a molecular weight of 461.54 g/mol, XLogP of 6.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-methylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone is sourced from PubChem (CID 139403968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).