N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]propanamide

C15H14ClF3N2O2S2 — CID 102556500

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]propanamide
SMILESCc1nc(CS(=O)C(C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cs1
InChIInChI=1S/C15H14ClF3N2O2S2/c1-8(25(23)7-11-6-24-9(2)20-11)14(22)21-13-4-3-10(16)5-12(13)15(17,18)19/h3-6,8H,7H2,1-2H3,(H,21,22)
InChIKeyPPOHZYYFEGMHEI-UHFFFAOYSA-N
MW410.87 g/mol
LogP4.40
Rot. Bonds5

About N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]propanamide

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]propanamide (PubChem CID 102556500) has the molecular formula C15H14ClF3N2O2S2 and a molecular weight of 410.87 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]propanamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]propanamide
PubChem CID102556500
Molecular FormulaC15H14ClF3N2O2S2
Molecular Weight410.87 g/mol
Exact Mass410.01
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]propanamide
SMILESCc1nc(CS(=O)C(C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cs1
InChIInChI=1S/C15H14ClF3N2O2S2/c1-8(25(23)7-11-6-24-9(2)20-11)14(22)21-13-4-3-10(16)5-12(13)15(17,18)19/h3-6,8H,7H2,1-2H3,(H,21,22)
InChIKeyPPOHZYYFEGMHEI-UHFFFAOYSA-N
XLogP4.40
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]propanamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]propanamide (CID 102556500) is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]propanamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]propanamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]propanamide is Cc1nc(CS(=O)C(C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cs1.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]propanamide?
The InChIKey is PPOHZYYFEGMHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N2O2S2/c1-8(25(23)7-11-6-24-9(2)20-11)14(22)21-13-4-3-10(16)5-12(13)15(17,18)19/h3-6,8H,7H2,1-2H3,(H,21,22).
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]propanamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]propanamide has a molecular weight of 410.87 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]propanamide is sourced from PubChem (CID 102556500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).