cis-(1S,2S)-1-[[5-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid

C18H15F3N2O6S2 — CID 59692975

IUPACcis-(1S,2S)-1-[[5-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@]1(NS(=O)(=O)c2ccc(C3=NOC(O)(C(F)(F)F)C3)s2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H15F3N2O6S2/c19-18(20,21)17(26)9-12(22-29-17)13-6-7-14(30-13)31(27,28)23-16(15(24)25)8-11(16)10-4-2-1-3-5-10/h1-7,11,23,26H,8-9H2,(H,24,25)/t11-,16-,17?/m0/s1
InChIKeyJJHSMXQBGAOHJF-BBYUFZDTSA-N
MW476.45 g/mol
LogP2.41
Rot. Bonds6

About cis-(1S,2S)-1-[[5-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid

cis-(1S,2S)-1-[[5-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 59692975) has the molecular formula C18H15F3N2O6S2 and a molecular weight of 476.45 g/mol. Its IUPAC name is cis-(1S,2S)-1-[[5-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2S)-1-[[5-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID59692975
Molecular FormulaC18H15F3N2O6S2
Molecular Weight476.45 g/mol
Exact Mass476.03
IUPAC Namecis-(1S,2S)-1-[[5-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@]1(NS(=O)(=O)c2ccc(C3=NOC(O)(C(F)(F)F)C3)s2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H15F3N2O6S2/c19-18(20,21)17(26)9-12(22-29-17)13-6-7-14(30-13)31(27,28)23-16(15(24)25)8-11(16)10-4-2-1-3-5-10/h1-7,11,23,26H,8-9H2,(H,24,25)/t11-,16-,17?/m0/s1
InChIKeyJJHSMXQBGAOHJF-BBYUFZDTSA-N
XLogP2.41
TPSA125.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze cis-(1S,2S)-1-[[5-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-1-[[5-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2S)-1-[[5-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (CID 59692975) is cis-(1S,2S)-1-[[5-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2S)-1-[[5-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2S)-1-[[5-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is O=C(O)[C@]1(NS(=O)(=O)c2ccc(C3=NOC(O)(C(F)(F)F)C3)s2)C[C@H]1c1ccccc1.
What is the InChIKey of cis-(1S,2S)-1-[[5-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is JJHSMXQBGAOHJF-BBYUFZDTSA-N. The full InChI is InChI=1S/C18H15F3N2O6S2/c19-18(20,21)17(26)9-12(22-29-17)13-6-7-14(30-13)31(27,28)23-16(15(24)25)8-11(16)10-4-2-1-3-5-10/h1-7,11,23,26H,8-9H2,(H,24,25)/t11-,16-,17?/m0/s1.
What are the key properties of cis-(1S,2S)-1-[[5-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
cis-(1S,2S)-1-[[5-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 476.45 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-1-[[5-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).