2-imino-3-[5-methyl-2-[2-(2-methylphenyl)sulfanylprop-2-enoxymethyl]phenyl]-1,3-thiazolidin-4-one

C21H22N2O2S2 — CID 155580988

IUPAC2-imino-3-[5-methyl-2-[2-(2-methylphenyl)sulfanylprop-2-enoxymethyl]phenyl]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cc(C)ccc1COCC(=C)Sc1ccccc1C
InChIInChI=1S/C21H22N2O2S2/c1-14-8-9-17(18(10-14)23-20(24)13-26-21(23)22)12-25-11-16(3)27-19-7-5-4-6-15(19)2/h4-10,22H,3,11-13H2,1-2H3/b22-21-
InChIKeyRTZRPLNDKZBHOO-DQRAZIAOSA-N
MW398.55 g/mol
LogP5.14
Rot. Bonds7

About 2-imino-3-[5-methyl-2-[2-(2-methylphenyl)sulfanylprop-2-enoxymethyl]phenyl]-1,3-thiazolidin-4-one

2-imino-3-[5-methyl-2-[2-(2-methylphenyl)sulfanylprop-2-enoxymethyl]phenyl]-1,3-thiazolidin-4-one (PubChem CID 155580988) has the molecular formula C21H22N2O2S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 2-imino-3-[5-methyl-2-[2-(2-methylphenyl)sulfanylprop-2-enoxymethyl]phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-imino-3-[5-methyl-2-[2-(2-methylphenyl)sulfanylprop-2-enoxymethyl]phenyl]-1,3-thiazolidin-4-one
PubChem CID155580988
Molecular FormulaC21H22N2O2S2
Molecular Weight398.55 g/mol
Exact Mass398.11
IUPAC Name2-imino-3-[5-methyl-2-[2-(2-methylphenyl)sulfanylprop-2-enoxymethyl]phenyl]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cc(C)ccc1COCC(=C)Sc1ccccc1C
InChIInChI=1S/C21H22N2O2S2/c1-14-8-9-17(18(10-14)23-20(24)13-26-21(23)22)12-25-11-16(3)27-19-7-5-4-6-15(19)2/h4-10,22H,3,11-13H2,1-2H3/b22-21-
InChIKeyRTZRPLNDKZBHOO-DQRAZIAOSA-N
XLogP5.14
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[3,5-Bis(trifluoromethyl)phenyl]methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
CID 155580337
2-Imino-3-[5-methyl-2-(3,3,3-trifluoropropoxymethyl)phenyl]-1,3-thiazolidin-4-one
CID 155580477
3-[2-(2-Fluoroethoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
CID 155580507
3-[2-[(2-Chloro-2,2-difluoroethoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
CID 155580527
3-[2-[(3-Fluorophenyl)methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
CID 155580584
3-[2-[(2-Fluoro-2-methylpropoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
CID 155580612
3-[2-[(4-Fluorophenyl)methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
CID 155580657
3-[2-(2,2-Difluoropropoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
CID 155580735
2-Imino-3-[2-(phenylmethoxymethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 155580748
3-[2-(2-Fluoropropoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
CID 155580805
3-[2-[(2-Fluorophenyl)methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
CID 155580845
3-[2-[(2,4-Difluorophenyl)methoxymethyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
CID 155580979

Frequently Asked Questions

What is the IUPAC name of 2-imino-3-[5-methyl-2-[2-(2-methylphenyl)sulfanylprop-2-enoxymethyl]phenyl]-1,3-thiazolidin-4-one?
The IUPAC name of 2-imino-3-[5-methyl-2-[2-(2-methylphenyl)sulfanylprop-2-enoxymethyl]phenyl]-1,3-thiazolidin-4-one (CID 155580988) is 2-imino-3-[5-methyl-2-[2-(2-methylphenyl)sulfanylprop-2-enoxymethyl]phenyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-imino-3-[5-methyl-2-[2-(2-methylphenyl)sulfanylprop-2-enoxymethyl]phenyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-imino-3-[5-methyl-2-[2-(2-methylphenyl)sulfanylprop-2-enoxymethyl]phenyl]-1,3-thiazolidin-4-one is [H]/N=C1\SCC(=O)N1c1cc(C)ccc1COCC(=C)Sc1ccccc1C.
What is the InChIKey of 2-imino-3-[5-methyl-2-[2-(2-methylphenyl)sulfanylprop-2-enoxymethyl]phenyl]-1,3-thiazolidin-4-one?
The InChIKey is RTZRPLNDKZBHOO-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O2S2/c1-14-8-9-17(18(10-14)23-20(24)13-26-21(23)22)12-25-11-16(3)27-19-7-5-4-6-15(19)2/h4-10,22H,3,11-13H2,1-2H3/b22-21-.
What are the key properties of 2-imino-3-[5-methyl-2-[2-(2-methylphenyl)sulfanylprop-2-enoxymethyl]phenyl]-1,3-thiazolidin-4-one?
2-imino-3-[5-methyl-2-[2-(2-methylphenyl)sulfanylprop-2-enoxymethyl]phenyl]-1,3-thiazolidin-4-one has a molecular weight of 398.55 g/mol, XLogP of 5.14, 7 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-[2-(2-methylphenyl)sulfanylprop-2-enoxymethyl]phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 155580988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).