3-[4-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-[(E)-3-phenylprop-2-enyl]-1,3-thiazolidin-4-one

C25H26N2O2S2 — CID 10072478

IUPAC3-[4-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-[(E)-3-phenylprop-2-enyl]-1,3-thiazolidin-4-one
SMILESCc1cc(O)c(C(C)C)cc1-c1csc(N2C(=O)CSC2C/C=C/c2ccccc2)n1
InChIInChI=1S/C25H26N2O2S2/c1-16(2)19-13-20(17(3)12-22(19)28)21-14-31-25(26-21)27-23(29)15-30-24(27)11-7-10-18-8-5-4-6-9-18/h4-10,12-14,16,24,28H,11,15H2,1-3H3/b10-7+
InChIKeyAEACMWMLFBCWMD-JXMROGBWSA-N
MW450.63 g/mol
LogP6.46
Rot. Bonds6

About 3-[4-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-[(E)-3-phenylprop-2-enyl]-1,3-thiazolidin-4-one

3-[4-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-[(E)-3-phenylprop-2-enyl]-1,3-thiazolidin-4-one (PubChem CID 10072478) has the molecular formula C25H26N2O2S2 and a molecular weight of 450.63 g/mol. Its IUPAC name is 3-[4-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-[(E)-3-phenylprop-2-enyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[4-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-[(E)-3-phenylprop-2-enyl]-1,3-thiazolidin-4-one
PubChem CID10072478
Molecular FormulaC25H26N2O2S2
Molecular Weight450.63 g/mol
Exact Mass450.14
IUPAC Name3-[4-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-[(E)-3-phenylprop-2-enyl]-1,3-thiazolidin-4-one
SMILESCc1cc(O)c(C(C)C)cc1-c1csc(N2C(=O)CSC2C/C=C/c2ccccc2)n1
InChIInChI=1S/C25H26N2O2S2/c1-16(2)19-13-20(17(3)12-22(19)28)21-14-31-25(26-21)27-23(29)15-30-24(27)11-7-10-18-8-5-4-6-9-18/h4-10,12-14,16,24,28H,11,15H2,1-3H3/b10-7+
InChIKeyAEACMWMLFBCWMD-JXMROGBWSA-N
XLogP6.46
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dichlorophenyl)-3-[4-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]-1,3-thiazolidin-4-one
CID 10457823
2-(3,4-dimethoxyphenyl)-3-[4-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]-1,3-thiazolidin-4-one
CID 10254139
3-[4-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-(2-methoxyphenyl)-5-methyl-1,3-thiazolidin-4-one
CID 10049638
2-[3-[4-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-(2-hydroxynaphthalen-1-yl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 10414765
2-[2-(4-chlorophenyl)-3-[4-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 10481188
2-[2-[5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenol
CID 10764872
4-phenyl-1-[4-(4-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]azetidin-2-one
CID 10318180
5-hydroxy-1-[(E)-3-phenylprop-2-enyl]pyrrolidin-2-one
CID 139246718
2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoic acid
CID 69193587
ethyl 2-[1-[4-(2-hydroxy-5-methylphenyl)-1,3-thiazol-2-yl]azetidin-3-yl]acetate
CID 71264796
5-methyl-4-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-2-propan-2-ylphenol
CID 136833988
(2S)-3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(2-hydroxyphenyl)-1,2-dihydroquinazolin-4-one
CID 139057679

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-[(E)-3-phenylprop-2-enyl]-1,3-thiazolidin-4-one?
The IUPAC name of 3-[4-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-[(E)-3-phenylprop-2-enyl]-1,3-thiazolidin-4-one (CID 10072478) is 3-[4-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-[(E)-3-phenylprop-2-enyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[4-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-[(E)-3-phenylprop-2-enyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[4-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-[(E)-3-phenylprop-2-enyl]-1,3-thiazolidin-4-one is Cc1cc(O)c(C(C)C)cc1-c1csc(N2C(=O)CSC2C/C=C/c2ccccc2)n1.
What is the InChIKey of 3-[4-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-[(E)-3-phenylprop-2-enyl]-1,3-thiazolidin-4-one?
The InChIKey is AEACMWMLFBCWMD-JXMROGBWSA-N. The full InChI is InChI=1S/C25H26N2O2S2/c1-16(2)19-13-20(17(3)12-22(19)28)21-14-31-25(26-21)27-23(29)15-30-24(27)11-7-10-18-8-5-4-6-9-18/h4-10,12-14,16,24,28H,11,15H2,1-3H3/b10-7+.
What are the key properties of 3-[4-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-[(E)-3-phenylprop-2-enyl]-1,3-thiazolidin-4-one?
3-[4-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-[(E)-3-phenylprop-2-enyl]-1,3-thiazolidin-4-one has a molecular weight of 450.63 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-[(E)-3-phenylprop-2-enyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 10072478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).