2-imino-3-[5-methyl-2-[[4-(trifluoromethoxy)phenyl]methoxymethyl]phenyl]-1,3-thiazolidin-4-one

C19H17F3N2O3S — CID 155581078

IUPAC2-imino-3-[5-methyl-2-[[4-(trifluoromethoxy)phenyl]methoxymethyl]phenyl]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cc(C)ccc1COCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H17F3N2O3S/c1-12-2-5-14(16(8-12)24-17(25)11-28-18(24)23)10-26-9-13-3-6-15(7-4-13)27-19(20,21)22/h2-8,23H,9-11H2,1H3/b23-18-
InChIKeyMKGHDRSRSBLQFP-NKFKGCMQSA-N
MW410.42 g/mol
LogP4.62
Rot. Bonds6

About 2-imino-3-[5-methyl-2-[[4-(trifluoromethoxy)phenyl]methoxymethyl]phenyl]-1,3-thiazolidin-4-one

2-imino-3-[5-methyl-2-[[4-(trifluoromethoxy)phenyl]methoxymethyl]phenyl]-1,3-thiazolidin-4-one (PubChem CID 155581078) has the molecular formula C19H17F3N2O3S and a molecular weight of 410.42 g/mol. Its IUPAC name is 2-imino-3-[5-methyl-2-[[4-(trifluoromethoxy)phenyl]methoxymethyl]phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-imino-3-[5-methyl-2-[[4-(trifluoromethoxy)phenyl]methoxymethyl]phenyl]-1,3-thiazolidin-4-one
PubChem CID155581078
Molecular FormulaC19H17F3N2O3S
Molecular Weight410.42 g/mol
Exact Mass410.09
IUPAC Name2-imino-3-[5-methyl-2-[[4-(trifluoromethoxy)phenyl]methoxymethyl]phenyl]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cc(C)ccc1COCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H17F3N2O3S/c1-12-2-5-14(16(8-12)24-17(25)11-28-18(24)23)10-26-9-13-3-6-15(7-4-13)27-19(20,21)22/h2-8,23H,9-11H2,1H3/b23-18-
InChIKeyMKGHDRSRSBLQFP-NKFKGCMQSA-N
XLogP4.62
TPSA62.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-imino-3-[5-methyl-2-[[4-(trifluoromethoxy)phenyl]methoxymethyl]phenyl]-1,3-thiazolidin-4-one?
The IUPAC name of 2-imino-3-[5-methyl-2-[[4-(trifluoromethoxy)phenyl]methoxymethyl]phenyl]-1,3-thiazolidin-4-one (CID 155581078) is 2-imino-3-[5-methyl-2-[[4-(trifluoromethoxy)phenyl]methoxymethyl]phenyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-imino-3-[5-methyl-2-[[4-(trifluoromethoxy)phenyl]methoxymethyl]phenyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-imino-3-[5-methyl-2-[[4-(trifluoromethoxy)phenyl]methoxymethyl]phenyl]-1,3-thiazolidin-4-one is [H]/N=C1\SCC(=O)N1c1cc(C)ccc1COCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-imino-3-[5-methyl-2-[[4-(trifluoromethoxy)phenyl]methoxymethyl]phenyl]-1,3-thiazolidin-4-one?
The InChIKey is MKGHDRSRSBLQFP-NKFKGCMQSA-N. The full InChI is InChI=1S/C19H17F3N2O3S/c1-12-2-5-14(16(8-12)24-17(25)11-28-18(24)23)10-26-9-13-3-6-15(7-4-13)27-19(20,21)22/h2-8,23H,9-11H2,1H3/b23-18-.
What are the key properties of 2-imino-3-[5-methyl-2-[[4-(trifluoromethoxy)phenyl]methoxymethyl]phenyl]-1,3-thiazolidin-4-one?
2-imino-3-[5-methyl-2-[[4-(trifluoromethoxy)phenyl]methoxymethyl]phenyl]-1,3-thiazolidin-4-one has a molecular weight of 410.42 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-3-[5-methyl-2-[[4-(trifluoromethoxy)phenyl]methoxymethyl]phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 155581078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).