(3-chlorophenyl)methyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-propan-2-ylazanium

C21H25ClFN2OS+ — CID 7237019

IUPAC(3-chlorophenyl)methyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-propan-2-ylazanium
SMILESCC(C)[NH+](CC(=O)N1CCS[C@H]1c1ccc(F)cc1)Cc1cccc(Cl)c1
InChIInChI=1S/C21H24ClFN2OS/c1-15(2)24(13-16-4-3-5-18(22)12-16)14-20(26)25-10-11-27-21(25)17-6-8-19(23)9-7-17/h3-9,12,15,21H,10-11,13-14H2,1-2H3/p+1/t21-/m0/s1
InChIKeyAMADQXBLYWTPAX-NRFANRHFSA-O
MW407.96 g/mol
LogP3.55
Rot. Bonds6

About (3-chlorophenyl)methyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-propan-2-ylazanium

(3-chlorophenyl)methyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-propan-2-ylazanium (PubChem CID 7237019) has the molecular formula C21H25ClFN2OS+ and a molecular weight of 407.96 g/mol. Its IUPAC name is (3-chlorophenyl)methyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-propan-2-ylazanium.

Molecular Properties

Compound Name(3-chlorophenyl)methyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-propan-2-ylazanium
PubChem CID7237019
Molecular FormulaC21H25ClFN2OS+
Molecular Weight407.96 g/mol
Exact Mass407.14
IUPAC Name(3-chlorophenyl)methyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-propan-2-ylazanium
SMILESCC(C)[NH+](CC(=O)N1CCS[C@H]1c1ccc(F)cc1)Cc1cccc(Cl)c1
InChIInChI=1S/C21H24ClFN2OS/c1-15(2)24(13-16-4-3-5-18(22)12-16)14-20(26)25-10-11-27-21(25)17-6-8-19(23)9-7-17/h3-9,12,15,21H,10-11,13-14H2,1-2H3/p+1/t21-/m0/s1
InChIKeyAMADQXBLYWTPAX-NRFANRHFSA-O
XLogP3.55
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.96
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-propan-2-ylazanium?
The IUPAC name of (3-chlorophenyl)methyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-propan-2-ylazanium (CID 7237019) is (3-chlorophenyl)methyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-propan-2-ylazanium.
What is the SMILES notation for (3-chlorophenyl)methyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-propan-2-ylazanium?
The canonical SMILES for (3-chlorophenyl)methyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-propan-2-ylazanium is CC(C)[NH+](CC(=O)N1CCS[C@H]1c1ccc(F)cc1)Cc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl)methyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-propan-2-ylazanium?
The InChIKey is AMADQXBLYWTPAX-NRFANRHFSA-O. The full InChI is InChI=1S/C21H24ClFN2OS/c1-15(2)24(13-16-4-3-5-18(22)12-16)14-20(26)25-10-11-27-21(25)17-6-8-19(23)9-7-17/h3-9,12,15,21H,10-11,13-14H2,1-2H3/p+1/t21-/m0/s1.
What are the key properties of (3-chlorophenyl)methyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-propan-2-ylazanium?
(3-chlorophenyl)methyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-propan-2-ylazanium has a molecular weight of 407.96 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-propan-2-ylazanium is sourced from PubChem (CID 7237019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).