methyl 2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylate

C13H15F3N2O3S — CID 71985945

IUPACmethyl 2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylate
SMILESCCC(NC(=O)C1CC1C(=O)OC)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C13H15F3N2O3S/c1-3-8(11-18-9(5-22-11)13(14,15)16)17-10(19)6-4-7(6)12(20)21-2/h5-8H,3-4H2,1-2H3,(H,17,19)
InChIKeyDPYLVEBVVDJQEE-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.54
Rot. Bonds5

About methyl 2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylate

methyl 2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylate (PubChem CID 71985945) has the molecular formula C13H15F3N2O3S and a molecular weight of 336.34 g/mol. Its IUPAC name is methyl 2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylate
PubChem CID71985945
Molecular FormulaC13H15F3N2O3S
Molecular Weight336.34 g/mol
Exact Mass336.08
IUPAC Namemethyl 2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylate
SMILESCCC(NC(=O)C1CC1C(=O)OC)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C13H15F3N2O3S/c1-3-8(11-18-9(5-22-11)13(14,15)16)17-10(19)6-4-7(6)12(20)21-2/h5-8H,3-4H2,1-2H3,(H,17,19)
InChIKeyDPYLVEBVVDJQEE-UHFFFAOYSA-N
XLogP2.54
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylate (CID 71985945) is methyl 2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylate is CCC(NC(=O)C1CC1C(=O)OC)c1nc(C(F)(F)F)cs1.
What is the InChIKey of methyl 2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylate?
The InChIKey is DPYLVEBVVDJQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3S/c1-3-8(11-18-9(5-22-11)13(14,15)16)17-10(19)6-4-7(6)12(20)21-2/h5-8H,3-4H2,1-2H3,(H,17,19).
What are the key properties of methyl 2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylate?
methyl 2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylate has a molecular weight of 336.34 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 71985945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).