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

C19H16F2N2O4S3 — CID 67525134

IUPACtrans-(1S,2R)-1-[[5-[5-(1,1-difluoroethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESCC(F)(F)c1cc(-c2ccc(S(=O)(=O)N[C@@]3(C(=O)O)C[C@@H]3c3ccccc3)s2)ns1
InChIInChI=1S/C19H16F2N2O4S3/c1-18(20,21)15-9-13(22-29-15)14-7-8-16(28-14)30(26,27)23-19(17(24)25)10-12(19)11-5-3-2-4-6-11/h2-9,12,23H,10H2,1H3,(H,24,25)/t12-,19+/m1/s1
InChIKeySQSDFSLZOOZRIP-BLVKFPJESA-N
MW470.54 g/mol
LogP4.27
Rot. Bonds7

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

trans-(1S,2R)-1-[[5-[5-(1,1-difluoroethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 67525134) has the molecular formula C19H16F2N2O4S3 and a molecular weight of 470.54 g/mol. Its IUPAC name is trans-(1S,2R)-1-[[5-[5-(1,1-difluoroethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-1-[[5-[5-(1,1-difluoroethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID67525134
Molecular FormulaC19H16F2N2O4S3
Molecular Weight470.54 g/mol
Exact Mass470.02
IUPAC Nametrans-(1S,2R)-1-[[5-[5-(1,1-difluoroethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESCC(F)(F)c1cc(-c2ccc(S(=O)(=O)N[C@@]3(C(=O)O)C[C@@H]3c3ccccc3)s2)ns1
InChIInChI=1S/C19H16F2N2O4S3/c1-18(20,21)15-9-13(22-29-15)14-7-8-16(28-14)30(26,27)23-19(17(24)25)10-12(19)11-5-3-2-4-6-11/h2-9,12,23H,10H2,1H3,(H,24,25)/t12-,19+/m1/s1
InChIKeySQSDFSLZOOZRIP-BLVKFPJESA-N
XLogP4.27
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1S,2R)-1-[[5-[5-(1,1-difluoroethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

1-[[5-[1-Methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 11248428
(1S,2R)-2-phenyl-1-[[5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
CID 11248495
1-[[5-[2-Methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 11271380
cis-(1S,3S)-1-[[5-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate
CID 59294298
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
cis-(1S,2S)-1-[[5-[5-(fluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 59692651
cis-(1S,2S)-1-[[5-[5-(1,1-difluoroethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 59692764
cis-(1S,2S)-1-[[5-[5-(difluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 59692892
cis-(1S,2S)-2-phenyl-1-[[5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
CID 59692985
trans-(1S,2R)-1-[[5-[5-(fluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 67524193
trans-(1R,2S)-1-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 67524287
(1S,2R)-1-[[5-[5-(difluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 67524362

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-[[5-[5-(1,1-difluoroethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-1-[[5-[5-(1,1-difluoroethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (CID 67525134) is trans-(1S,2R)-1-[[5-[5-(1,1-difluoroethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-1-[[5-[5-(1,1-difluoroethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-1-[[5-[5-(1,1-difluoroethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is CC(F)(F)c1cc(-c2ccc(S(=O)(=O)N[C@@]3(C(=O)O)C[C@@H]3c3ccccc3)s2)ns1.
What is the InChIKey of trans-(1S,2R)-1-[[5-[5-(1,1-difluoroethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is SQSDFSLZOOZRIP-BLVKFPJESA-N. The full InChI is InChI=1S/C19H16F2N2O4S3/c1-18(20,21)15-9-13(22-29-15)14-7-8-16(28-14)30(26,27)23-19(17(24)25)10-12(19)11-5-3-2-4-6-11/h2-9,12,23H,10H2,1H3,(H,24,25)/t12-,19+/m1/s1.
What are the key properties of trans-(1S,2R)-1-[[5-[5-(1,1-difluoroethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
trans-(1S,2R)-1-[[5-[5-(1,1-difluoroethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 470.54 g/mol, XLogP of 4.27, 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-(1,1-difluoroethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 67525134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).