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

C18H13F3N2O4S3 — CID 59692985

IUPACcis-(1S,2S)-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-/m0/s1
InChIKeyGMLPMVRJEJKCGE-GTNSWQLSSA-N
MW474.51 g/mol
LogP4.18
Rot. Bonds6

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

cis-(1S,2S)-2-phenyl-1-[[5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (PubChem CID 59692985) has the molecular formula C18H13F3N2O4S3 and a molecular weight of 474.51 g/mol. Its IUPAC name is cis-(1S,2S)-2-phenyl-1-[[5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2S)-2-phenyl-1-[[5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
PubChem CID59692985
Molecular FormulaC18H13F3N2O4S3
Molecular Weight474.51 g/mol
Exact Mass474.00
IUPAC Namecis-(1S,2S)-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-/m0/s1
InChIKeyGMLPMVRJEJKCGE-GTNSWQLSSA-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 cis-(1S,2S)-2-phenyl-1-[[5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2S)-2-phenyl-1-[[5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (CID 59692985) is cis-(1S,2S)-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 cis-(1S,2S)-2-phenyl-1-[[5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2S)-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 cis-(1S,2S)-2-phenyl-1-[[5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The InChIKey is GMLPMVRJEJKCGE-GTNSWQLSSA-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-/m0/s1.
What are the key properties of cis-(1S,2S)-2-phenyl-1-[[5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
cis-(1S,2S)-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 cis-(1S,2S)-2-phenyl-1-[[5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).