2,2-dichloro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]phenyl]propan-2-yl]acetamide

C16H17Cl2FN2O4S2 — CID 90074902

IUPAC2,2-dichloro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]phenyl]propan-2-yl]acetamide
SMILESCS(=O)(=O)Cc1ncc(-c2ccc([C@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc2)s1
InChIInChI=1S/C16H17Cl2FN2O4S2/c1-27(24,25)8-13-20-7-12(26-13)9-2-4-10(5-3-9)14(22)11(6-19)21-16(23)15(17)18/h2-5,7,11,14-15,22H,6,8H2,1H3,(H,21,23)/t11-,14+/m1/s1
InChIKeyPXMQZGUPPZXKFA-RISCZKNCSA-N
MW455.36 g/mol
LogP2.65
Rot. Bonds8

About 2,2-dichloro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]phenyl]propan-2-yl]acetamide

2,2-dichloro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]phenyl]propan-2-yl]acetamide (PubChem CID 90074902) has the molecular formula C16H17Cl2FN2O4S2 and a molecular weight of 455.36 g/mol. Its IUPAC name is 2,2-dichloro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound Name2,2-dichloro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]phenyl]propan-2-yl]acetamide
PubChem CID90074902
Molecular FormulaC16H17Cl2FN2O4S2
Molecular Weight455.36 g/mol
Exact Mass454.00
IUPAC Name2,2-dichloro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]phenyl]propan-2-yl]acetamide
SMILESCS(=O)(=O)Cc1ncc(-c2ccc([C@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc2)s1
InChIInChI=1S/C16H17Cl2FN2O4S2/c1-27(24,25)8-13-20-7-12(26-13)9-2-4-10(5-3-9)14(22)11(6-19)21-16(23)15(17)18/h2-5,7,11,14-15,22H,6,8H2,1H3,(H,21,23)/t11-,14+/m1/s1
InChIKeyPXMQZGUPPZXKFA-RISCZKNCSA-N
XLogP2.65
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]phenyl]propan-2-yl]acetamide?
The IUPAC name of 2,2-dichloro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]phenyl]propan-2-yl]acetamide (CID 90074902) is 2,2-dichloro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for 2,2-dichloro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for 2,2-dichloro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]phenyl]propan-2-yl]acetamide is CS(=O)(=O)Cc1ncc(-c2ccc([C@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc2)s1.
What is the InChIKey of 2,2-dichloro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]phenyl]propan-2-yl]acetamide?
The InChIKey is PXMQZGUPPZXKFA-RISCZKNCSA-N. The full InChI is InChI=1S/C16H17Cl2FN2O4S2/c1-27(24,25)8-13-20-7-12(26-13)9-2-4-10(5-3-9)14(22)11(6-19)21-16(23)15(17)18/h2-5,7,11,14-15,22H,6,8H2,1H3,(H,21,23)/t11-,14+/m1/s1.
What are the key properties of 2,2-dichloro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]phenyl]propan-2-yl]acetamide?
2,2-dichloro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]phenyl]propan-2-yl]acetamide has a molecular weight of 455.36 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 90074902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).