trans-(1S,2R)-1-[[5-[5-(fluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid

C19H17FN2O4S3 — CID 59692335

IUPACtrans-(1S,2R)-1-[[5-[5-(fluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
SMILESC[C@]1(c2ccccc2)C[C@@]1(NS(=O)(=O)c1ccc(-c2cc(CF)sn2)s1)C(=O)O
InChIInChI=1S/C19H17FN2O4S3/c1-18(12-5-3-2-4-6-12)11-19(18,17(23)24)22-29(25,26)16-8-7-15(27-16)14-9-13(10-20)28-21-14/h2-9,22H,10-11H2,1H3,(H,23,24)/t18-,19-/m1/s1
InChIKeySHUGDWAMUDESHK-RTBURBONSA-N
MW452.55 g/mol
LogP3.80
Rot. Bonds7

About trans-(1S,2R)-1-[[5-[5-(fluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid

trans-(1S,2R)-1-[[5-[5-(fluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 59692335) has the molecular formula C19H17FN2O4S3 and a molecular weight of 452.55 g/mol. Its IUPAC name is trans-(1S,2R)-1-[[5-[5-(fluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-1-[[5-[5-(fluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
PubChem CID59692335
Molecular FormulaC19H17FN2O4S3
Molecular Weight452.55 g/mol
Exact Mass452.03
IUPAC Nametrans-(1S,2R)-1-[[5-[5-(fluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
SMILESC[C@]1(c2ccccc2)C[C@@]1(NS(=O)(=O)c1ccc(-c2cc(CF)sn2)s1)C(=O)O
InChIInChI=1S/C19H17FN2O4S3/c1-18(12-5-3-2-4-6-12)11-19(18,17(23)24)22-29(25,26)16-8-7-15(27-16)14-9-13(10-20)28-21-14/h2-9,22H,10-11H2,1H3,(H,23,24)/t18-,19-/m1/s1
InChIKeySHUGDWAMUDESHK-RTBURBONSA-N
XLogP3.80
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-[[5-[5-(fluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-1-[[5-[5-(fluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid (CID 59692335) is trans-(1S,2R)-1-[[5-[5-(fluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-1-[[5-[5-(fluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-1-[[5-[5-(fluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid is C[C@]1(c2ccccc2)C[C@@]1(NS(=O)(=O)c1ccc(-c2cc(CF)sn2)s1)C(=O)O.
What is the InChIKey of trans-(1S,2R)-1-[[5-[5-(fluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is SHUGDWAMUDESHK-RTBURBONSA-N. The full InChI is InChI=1S/C19H17FN2O4S3/c1-18(12-5-3-2-4-6-12)11-19(18,17(23)24)22-29(25,26)16-8-7-15(27-16)14-9-13(10-20)28-21-14/h2-9,22H,10-11H2,1H3,(H,23,24)/t18-,19-/m1/s1.
What are the key properties of trans-(1S,2R)-1-[[5-[5-(fluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
trans-(1S,2R)-1-[[5-[5-(fluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 452.55 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-1-[[5-[5-(fluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).