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

C19H16F2N2O4S3 — CID 59692764

IUPACcis-(1S,2S)-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-/m0/s1
InChIKeySQSDFSLZOOZRIP-BUXKBTBVSA-N
MW470.54 g/mol
LogP4.27
Rot. Bonds7

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

cis-(1S,2S)-1-[[5-[5-(1,1-difluoroethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 59692764) has the molecular formula C19H16F2N2O4S3 and a molecular weight of 470.54 g/mol. Its IUPAC name is cis-(1S,2S)-1-[[5-[5-(1,1-difluoroethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2S)-1-[[5-[5-(1,1-difluoroethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID59692764
Molecular FormulaC19H16F2N2O4S3
Molecular Weight470.54 g/mol
Exact Mass470.02
IUPAC Namecis-(1S,2S)-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-/m0/s1
InChIKeySQSDFSLZOOZRIP-BUXKBTBVSA-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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-1-[[5-[5-(1,1-difluoroethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of 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) is cis-(1S,2S)-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 cis-(1S,2S)-1-[[5-[5-(1,1-difluoroethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2S)-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 cis-(1S,2S)-1-[[5-[5-(1,1-difluoroethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is SQSDFSLZOOZRIP-BUXKBTBVSA-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-/m0/s1.
What are the key properties of cis-(1S,2S)-1-[[5-[5-(1,1-difluoroethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
cis-(1S,2S)-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 cis-(1S,2S)-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 59692764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).