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

C18H14F2N2O4S3 — CID 67524362

IUPACtrans-(1S,2R)-1-[[5-[5-(difluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3cc(C(F)F)sn3)s2)C[C@@H]1c1ccccc1
InChIInChI=1S/C18H14F2N2O4S3/c19-16(20)14-8-12(21-28-14)13-6-7-15(27-13)29(25,26)22-18(17(23)24)9-11(18)10-4-2-1-3-5-10/h1-8,11,16,22H,9H2,(H,23,24)/t11-,18+/m1/s1
InChIKeyRMKRNLBLRJEKMI-ZMZPIMSZSA-N
MW456.52 g/mol
LogP4.10
Rot. Bonds7

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

trans-(1S,2R)-1-[[5-[5-(difluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 67524362) has the molecular formula C18H14F2N2O4S3 and a molecular weight of 456.52 g/mol. Its IUPAC name is trans-(1S,2R)-1-[[5-[5-(difluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-1-[[5-[5-(difluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID67524362
Molecular FormulaC18H14F2N2O4S3
Molecular Weight456.52 g/mol
Exact Mass456.01
IUPAC Nametrans-(1S,2R)-1-[[5-[5-(difluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3cc(C(F)F)sn3)s2)C[C@@H]1c1ccccc1
InChIInChI=1S/C18H14F2N2O4S3/c19-16(20)14-8-12(21-28-14)13-6-7-15(27-13)29(25,26)22-18(17(23)24)9-11(18)10-4-2-1-3-5-10/h1-8,11,16,22H,9H2,(H,23,24)/t11-,18+/m1/s1
InChIKeyRMKRNLBLRJEKMI-ZMZPIMSZSA-N
XLogP4.10
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.10
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-(difluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-1-[[5-[5-(difluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (CID 67524362) is trans-(1S,2R)-1-[[5-[5-(difluoromethyl)-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-(difluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-1-[[5-[5-(difluoromethyl)-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(C(F)F)sn3)s2)C[C@@H]1c1ccccc1.
What is the InChIKey of trans-(1S,2R)-1-[[5-[5-(difluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is RMKRNLBLRJEKMI-ZMZPIMSZSA-N. The full InChI is InChI=1S/C18H14F2N2O4S3/c19-16(20)14-8-12(21-28-14)13-6-7-15(27-13)29(25,26)22-18(17(23)24)9-11(18)10-4-2-1-3-5-10/h1-8,11,16,22H,9H2,(H,23,24)/t11-,18+/m1/s1.
What are the key properties of trans-(1S,2R)-1-[[5-[5-(difluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
trans-(1S,2R)-1-[[5-[5-(difluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 456.52 g/mol, XLogP of 4.10, 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-(difluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 67524362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).