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

C18H15FN2O4S3 — CID 67524193

IUPACtrans-(1S,2R)-1-[[5-[5-(fluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3cc(CF)sn3)s2)C[C@@H]1c1ccccc1
InChIInChI=1S/C18H15FN2O4S3/c19-10-12-8-14(20-27-12)15-6-7-16(26-15)28(24,25)21-18(17(22)23)9-13(18)11-4-2-1-3-5-11/h1-8,13,21H,9-10H2,(H,22,23)/t13-,18+/m1/s1
InChIKeyBNNGOHNMYDJTIO-ACJLOTCBSA-N
MW438.53 g/mol
LogP3.63
Rot. Bonds7

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

trans-(1S,2R)-1-[[5-[5-(fluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 67524193) has the molecular formula C18H15FN2O4S3 and a molecular weight of 438.53 g/mol. Its IUPAC name is trans-(1S,2R)-1-[[5-[5-(fluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-1-[[5-[5-(fluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID67524193
Molecular FormulaC18H15FN2O4S3
Molecular Weight438.53 g/mol
Exact Mass438.02
IUPAC Nametrans-(1S,2R)-1-[[5-[5-(fluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3cc(CF)sn3)s2)C[C@@H]1c1ccccc1
InChIInChI=1S/C18H15FN2O4S3/c19-10-12-8-14(20-27-12)15-6-7-16(26-15)28(24,25)21-18(17(22)23)9-13(18)11-4-2-1-3-5-11/h1-8,13,21H,9-10H2,(H,22,23)/t13-,18+/m1/s1
InChIKeyBNNGOHNMYDJTIO-ACJLOTCBSA-N
XLogP3.63
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-[[5-[5-(fluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-1-[[5-[5-(fluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (CID 67524193) is trans-(1S,2R)-1-[[5-[5-(fluoromethyl)-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-(fluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-1-[[5-[5-(fluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is O=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3cc(CF)sn3)s2)C[C@@H]1c1ccccc1.
What is the InChIKey of trans-(1S,2R)-1-[[5-[5-(fluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is BNNGOHNMYDJTIO-ACJLOTCBSA-N. The full InChI is InChI=1S/C18H15FN2O4S3/c19-10-12-8-14(20-27-12)15-6-7-16(26-15)28(24,25)21-18(17(22)23)9-13(18)11-4-2-1-3-5-11/h1-8,13,21H,9-10H2,(H,22,23)/t13-,18+/m1/s1.
What are the key properties of trans-(1S,2R)-1-[[5-[5-(fluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
trans-(1S,2R)-1-[[5-[5-(fluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 438.53 g/mol, XLogP of 3.63, 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-(fluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 67524193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).