2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]propan-2-yl]acetamide

C15H15Cl2FN2O3S — CID 58631139

IUPAC2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]propan-2-yl]acetamide
SMILESO=C(N[C@H](CF)[C@H](O)c1ccc(-c2nc(CO)cs2)cc1)C(Cl)Cl
InChIInChI=1S/C15H15Cl2FN2O3S/c16-13(17)14(23)20-11(5-18)12(22)8-1-3-9(4-2-8)15-19-10(6-21)7-24-15/h1-4,7,11-13,21-22H,5-6H2,(H,20,23)/t11-,12-/m1/s1
InChIKeyOCFKYDKXBILRQY-VXGBXAGGSA-N
MW393.27 g/mol
LogP2.59
Rot. Bonds7

About 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]propan-2-yl]acetamide

2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]propan-2-yl]acetamide (PubChem CID 58631139) has the molecular formula C15H15Cl2FN2O3S and a molecular weight of 393.27 g/mol. Its IUPAC name is 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound Name2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]propan-2-yl]acetamide
PubChem CID58631139
Molecular FormulaC15H15Cl2FN2O3S
Molecular Weight393.27 g/mol
Exact Mass392.02
IUPAC Name2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]propan-2-yl]acetamide
SMILESO=C(N[C@H](CF)[C@H](O)c1ccc(-c2nc(CO)cs2)cc1)C(Cl)Cl
InChIInChI=1S/C15H15Cl2FN2O3S/c16-13(17)14(23)20-11(5-18)12(22)8-1-3-9(4-2-8)15-19-10(6-21)7-24-15/h1-4,7,11-13,21-22H,5-6H2,(H,20,23)/t11-,12-/m1/s1
InChIKeyOCFKYDKXBILRQY-VXGBXAGGSA-N
XLogP2.59
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-(1,3,4-thiadiazol-2-yl)phenyl]propan-2-yl]acetamide
CID 10172443
N-[1-[4-[5-(aminomethyl)thiophen-3-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 123867789
2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[3-(methylsulfonylmethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide
CID 90075014
N-[(1R,2S)-1-[4-(4-acetylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 58631081
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-(1,2-oxazol-5-yl)phenyl]propan-2-yl]acetamide
CID 23570499
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[3-(methanesulfonamidomethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide
CID 123871415
N-[1-[4-(4-aminosulfanylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 142806653
2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-2-ylphenyl)propan-2-yl]acetamide
CID 58631087
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-(4-pyridazin-3-ylphenyl)propan-2-yl]acetamide
CID 10150184
2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-(1,3-thiazol-5-yl)phenyl]propan-2-yl]acetamide
CID 10215239
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(methanesulfonamidomethyl)phenyl]phenyl]propan-2-yl]acetamide
CID 78105315
2,2-dichloro-N-[3-fluoro-1-[4-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-1-hydroxypropan-2-yl]acetamide
CID 123506839

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]propan-2-yl]acetamide?
The IUPAC name of 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]propan-2-yl]acetamide (CID 58631139) is 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]propan-2-yl]acetamide is O=C(N[C@H](CF)[C@H](O)c1ccc(-c2nc(CO)cs2)cc1)C(Cl)Cl.
What is the InChIKey of 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]propan-2-yl]acetamide?
The InChIKey is OCFKYDKXBILRQY-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H15Cl2FN2O3S/c16-13(17)14(23)20-11(5-18)12(22)8-1-3-9(4-2-8)15-19-10(6-21)7-24-15/h1-4,7,11-13,21-22H,5-6H2,(H,20,23)/t11-,12-/m1/s1.
What are the key properties of 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]propan-2-yl]acetamide?
2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]propan-2-yl]acetamide has a molecular weight of 393.27 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 58631139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).