trans-(1S,2R)-2-phenyl-1-[[5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid

C18H13F3N2O4S3 — CID 11248495

IUPACtrans-(1S,2R)-2-phenyl-1-[[5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3nc(C(F)(F)F)cs3)s2)C[C@@H]1c1ccccc1
InChIInChI=1S/C18H13F3N2O4S3/c19-18(20,21)13-9-28-15(22-13)12-6-7-14(29-12)30(26,27)23-17(16(24)25)8-11(17)10-4-2-1-3-5-10/h1-7,9,11,23H,8H2,(H,24,25)/t11-,17+/m1/s1
InChIKeyGMLPMVRJEJKCGE-DIFFPNOSSA-N
MW474.51 g/mol
LogP4.18
Rot. Bonds6

About trans-(1S,2R)-2-phenyl-1-[[5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid

trans-(1S,2R)-2-phenyl-1-[[5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (PubChem CID 11248495) has the molecular formula C18H13F3N2O4S3 and a molecular weight of 474.51 g/mol. Its IUPAC name is trans-(1S,2R)-2-phenyl-1-[[5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-phenyl-1-[[5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
PubChem CID11248495
Molecular FormulaC18H13F3N2O4S3
Molecular Weight474.51 g/mol
Exact Mass474.00
IUPAC Nametrans-(1S,2R)-2-phenyl-1-[[5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3nc(C(F)(F)F)cs3)s2)C[C@@H]1c1ccccc1
InChIInChI=1S/C18H13F3N2O4S3/c19-18(20,21)13-9-28-15(22-13)12-6-7-14(29-12)30(26,27)23-17(16(24)25)8-11(17)10-4-2-1-3-5-10/h1-7,9,11,23H,8H2,(H,24,25)/t11-,17+/m1/s1
InChIKeyGMLPMVRJEJKCGE-DIFFPNOSSA-N
XLogP4.18
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-phenyl-1-[[5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-phenyl-1-[[5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (CID 11248495) is trans-(1S,2R)-2-phenyl-1-[[5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-2-phenyl-1-[[5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-phenyl-1-[[5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is O=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3nc(C(F)(F)F)cs3)s2)C[C@@H]1c1ccccc1.
What is the InChIKey of trans-(1S,2R)-2-phenyl-1-[[5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The InChIKey is GMLPMVRJEJKCGE-DIFFPNOSSA-N. The full InChI is InChI=1S/C18H13F3N2O4S3/c19-18(20,21)13-9-28-15(22-13)12-6-7-14(29-12)30(26,27)23-17(16(24)25)8-11(17)10-4-2-1-3-5-10/h1-7,9,11,23H,8H2,(H,24,25)/t11-,17+/m1/s1.
What are the key properties of trans-(1S,2R)-2-phenyl-1-[[5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
trans-(1S,2R)-2-phenyl-1-[[5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid has a molecular weight of 474.51 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-phenyl-1-[[5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 11248495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).