1-[3-fluoro-4-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]phenyl]cyclopropane-1-carbonitrile

C20H15FN2OS — CID 15940487

IUPAC1-[3-fluoro-4-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]phenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2ccc(-c3ccc(C(O)c4nccs4)cc3)c(F)c2)CC1
InChIInChI=1S/C20H15FN2OS/c21-17-11-15(20(12-22)7-8-20)5-6-16(17)13-1-3-14(4-2-13)18(24)19-23-9-10-25-19/h1-6,9-11,18,24H,7-8H2
InChIKeyOIHXAKRCAQGZOD-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.59
Rot. Bonds4

About 1-[3-fluoro-4-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]phenyl]cyclopropane-1-carbonitrile

1-[3-fluoro-4-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 15940487) has the molecular formula C20H15FN2OS and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]phenyl]cyclopropane-1-carbonitrile
PubChem CID15940487
Molecular FormulaC20H15FN2OS
Molecular Weight350.42 g/mol
Exact Mass350.09
IUPAC Name1-[3-fluoro-4-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]phenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2ccc(-c3ccc(C(O)c4nccs4)cc3)c(F)c2)CC1
InChIInChI=1S/C20H15FN2OS/c21-17-11-15(20(12-22)7-8-20)5-6-16(17)13-1-3-14(4-2-13)18(24)19-23-9-10-25-19/h1-6,9-11,18,24H,7-8H2
InChIKeyOIHXAKRCAQGZOD-UHFFFAOYSA-N
XLogP4.59
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Methyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1,3-thiazol-2-yl)ethyl]-2-(trifluoromethyl)benzonitrile
CID 127050983
4-[2,2,2-Trifluoro-1-hydroxy-1-(1,3-thiazol-2-yl)ethyl]-2-(trifluoromethyl)benzonitrile
CID 127052745
Phenyl(1,3-thiazol-2-yl)methanol
CID 605604
1-Phenyl-1-(1,3-thiazol-2-yl)pent-4-en-1-ol
CID 146994174
3,5-Difluoro-alpha-(thiazol-2-yl)benzenemethanol
CID 19426962
1,3-Difluoro-5-[3-hydroxy-3-(thiazol-2-yl)propen-3-yl]benzene
CID 19426986
2-[(2,5-Difluorophenyl)-hydroxymethyl]thiazole
CID 23114721
(4-Fluorophenyl)(thiazol-2-yl)methanol
CID 49960976
1-(4-Fluorophenyl)-1-(thiazol-2-yl)ethanol
CID 57428843
4-[3-(4-Fluorophenyl)-1-hydroxy-1-(1,3-thiazol-2-yl)propyl]benzonitrile
CID 67576564
[3-[(3-Fluorophenyl)-(1,3-thiazol-2-yl)methyl]sulfanylphenyl]methanol
CID 67869323
1-(4-Fluorophenyl)-2-(1,3-thiazol-2-yl)ethanol
CID 69330760

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[3-fluoro-4-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]phenyl]cyclopropane-1-carbonitrile (CID 15940487) is 1-[3-fluoro-4-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[3-fluoro-4-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[3-fluoro-4-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]phenyl]cyclopropane-1-carbonitrile is N#CC1(c2ccc(-c3ccc(C(O)c4nccs4)cc3)c(F)c2)CC1.
What is the InChIKey of 1-[3-fluoro-4-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is OIHXAKRCAQGZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2OS/c21-17-11-15(20(12-22)7-8-20)5-6-16(17)13-1-3-14(4-2-13)18(24)19-23-9-10-25-19/h1-6,9-11,18,24H,7-8H2.
What are the key properties of 1-[3-fluoro-4-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]phenyl]cyclopropane-1-carbonitrile?
1-[3-fluoro-4-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 350.42 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 15940487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).