(2,5-dimethylphenyl)methyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-propan-2-ylazanium

C23H30FN2OS+ — CID 7495109

IUPAC(2,5-dimethylphenyl)methyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-propan-2-ylazanium
SMILESCc1ccc(C)c(C[NH+](CC(=O)N2CCS[C@H]2c2ccc(F)cc2)C(C)C)c1
InChIInChI=1S/C23H29FN2OS/c1-16(2)25(14-20-13-17(3)5-6-18(20)4)15-22(27)26-11-12-28-23(26)19-7-9-21(24)10-8-19/h5-10,13,16,23H,11-12,14-15H2,1-4H3/p+1/t23-/m0/s1
InChIKeyGKPYUZLNTBYWLM-QHCPKHFHSA-O
MW401.57 g/mol
LogP3.51
Rot. Bonds6

About (2,5-dimethylphenyl)methyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-propan-2-ylazanium

(2,5-dimethylphenyl)methyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-propan-2-ylazanium (PubChem CID 7495109) has the molecular formula C23H30FN2OS+ and a molecular weight of 401.57 g/mol. Its IUPAC name is (2,5-dimethylphenyl)methyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-propan-2-ylazanium.

Molecular Properties

Compound Name(2,5-dimethylphenyl)methyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-propan-2-ylazanium
PubChem CID7495109
Molecular FormulaC23H30FN2OS+
Molecular Weight401.57 g/mol
Exact Mass401.21
IUPAC Name(2,5-dimethylphenyl)methyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-propan-2-ylazanium
SMILESCc1ccc(C)c(C[NH+](CC(=O)N2CCS[C@H]2c2ccc(F)cc2)C(C)C)c1
InChIInChI=1S/C23H29FN2OS/c1-16(2)25(14-20-13-17(3)5-6-18(20)4)15-22(27)26-11-12-28-23(26)19-7-9-21(24)10-8-19/h5-10,13,16,23H,11-12,14-15H2,1-4H3/p+1/t23-/m0/s1
InChIKeyGKPYUZLNTBYWLM-QHCPKHFHSA-O
XLogP3.51
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.57
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)methyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-propan-2-ylazanium?
The IUPAC name of (2,5-dimethylphenyl)methyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-propan-2-ylazanium (CID 7495109) is (2,5-dimethylphenyl)methyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-propan-2-ylazanium.
What is the SMILES notation for (2,5-dimethylphenyl)methyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-propan-2-ylazanium?
The canonical SMILES for (2,5-dimethylphenyl)methyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-propan-2-ylazanium is Cc1ccc(C)c(C[NH+](CC(=O)N2CCS[C@H]2c2ccc(F)cc2)C(C)C)c1.
What is the InChIKey of (2,5-dimethylphenyl)methyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-propan-2-ylazanium?
The InChIKey is GKPYUZLNTBYWLM-QHCPKHFHSA-O. The full InChI is InChI=1S/C23H29FN2OS/c1-16(2)25(14-20-13-17(3)5-6-18(20)4)15-22(27)26-11-12-28-23(26)19-7-9-21(24)10-8-19/h5-10,13,16,23H,11-12,14-15H2,1-4H3/p+1/t23-/m0/s1.
What are the key properties of (2,5-dimethylphenyl)methyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-propan-2-ylazanium?
(2,5-dimethylphenyl)methyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-propan-2-ylazanium has a molecular weight of 401.57 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)methyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-propan-2-ylazanium is sourced from PubChem (CID 7495109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).