2,4-bis(4-methyl-1,3-thiazol-2-yl)-1,5-bis(4-phenylmethoxyphenyl)pentan-3-one

C39H36N2O3S2 — CID 174437051

IUPAC2,4-bis(4-methyl-1,3-thiazol-2-yl)-1,5-bis(4-phenylmethoxyphenyl)pentan-3-one
SMILESCc1csc(C(Cc2ccc(OCc3ccccc3)cc2)C(=O)C(Cc2ccc(OCc3ccccc3)cc2)c2nc(C)cs2)n1
InChIInChI=1S/C39H36N2O3S2/c1-27-25-45-38(40-27)35(21-29-13-17-33(18-14-29)43-23-31-9-5-3-6-10-31)37(42)36(39-41-28(2)26-46-39)22-30-15-19-34(20-16-30)44-24-32-11-7-4-8-12-32/h3-20,25-26,35-36H,21-24H2,1-2H3
InChIKeyKGOFTZIMISCYMB-UHFFFAOYSA-N
MW644.86 g/mol
LogP9.30
Rot. Bonds14

About 2,4-bis(4-methyl-1,3-thiazol-2-yl)-1,5-bis(4-phenylmethoxyphenyl)pentan-3-one

2,4-bis(4-methyl-1,3-thiazol-2-yl)-1,5-bis(4-phenylmethoxyphenyl)pentan-3-one (PubChem CID 174437051) has the molecular formula C39H36N2O3S2 and a molecular weight of 644.86 g/mol. Its IUPAC name is 2,4-bis(4-methyl-1,3-thiazol-2-yl)-1,5-bis(4-phenylmethoxyphenyl)pentan-3-one.

Molecular Properties

Compound Name2,4-bis(4-methyl-1,3-thiazol-2-yl)-1,5-bis(4-phenylmethoxyphenyl)pentan-3-one
PubChem CID174437051
Molecular FormulaC39H36N2O3S2
Molecular Weight644.86 g/mol
Exact Mass644.22
IUPAC Name2,4-bis(4-methyl-1,3-thiazol-2-yl)-1,5-bis(4-phenylmethoxyphenyl)pentan-3-one
SMILESCc1csc(C(Cc2ccc(OCc3ccccc3)cc2)C(=O)C(Cc2ccc(OCc3ccccc3)cc2)c2nc(C)cs2)n1
InChIInChI=1S/C39H36N2O3S2/c1-27-25-45-38(40-27)35(21-29-13-17-33(18-14-29)43-23-31-9-5-3-6-10-31)37(42)36(39-41-28(2)26-46-39)22-30-15-19-34(20-16-30)44-24-32-11-7-4-8-12-32/h3-20,25-26,35-36H,21-24H2,1-2H3
InChIKeyKGOFTZIMISCYMB-UHFFFAOYSA-N
XLogP9.30
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.86
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2,4-bis(4-methyl-1,3-thiazol-2-yl)-1,5-bis(4-phenylmethoxyphenyl)pentan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione
CID 10017465
4-methyl-2-(1-phenylpropan-2-yl)-1,3-thiazole
CID 21365787
N-(6-methyl-2-pyridinyl)-4-phenylmethoxybenzamide
CID 35036020
ethyl 2-(4-tert-butylphenoxy)-3-(4-phenylmethoxyphenyl)propanoate
CID 18625918
ethyl (2Z,4E)-5-[2-[(1S)-1-[[(1S)-1-[4-[(1E,3Z)-5-ethoxy-2,4-dimethyl-5-oxopenta-1,3-dienyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamoylamino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 59439487
1-chloro-3-methyl-4-(4-phenylmethoxyphenyl)butan-2-one
CID 90999211
diethyl 2-[2-benzyl-3-(4-phenylmethoxyphenyl)propyl]propanedioate
CID 174424237
2-[ethyl(phenylmethoxycarbonyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)acetic acid
CID 104770737
2-(4-methyl-1,3-thiazol-2-yl)butanoic acid
CID 66752054
ethyl (2Z,4E)-5-[2-[1-[(1-hydroxy-2-phenylethyl)amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 145468962
methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 10968626
(3S)-3-phenylmethoxy-4-(4-phenylmethoxyphenyl)butan-2-one
CID 46185770

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-methyl-1,3-thiazol-2-yl)-1,5-bis(4-phenylmethoxyphenyl)pentan-3-one?
The IUPAC name of 2,4-bis(4-methyl-1,3-thiazol-2-yl)-1,5-bis(4-phenylmethoxyphenyl)pentan-3-one (CID 174437051) is 2,4-bis(4-methyl-1,3-thiazol-2-yl)-1,5-bis(4-phenylmethoxyphenyl)pentan-3-one.
What is the SMILES notation for 2,4-bis(4-methyl-1,3-thiazol-2-yl)-1,5-bis(4-phenylmethoxyphenyl)pentan-3-one?
The canonical SMILES for 2,4-bis(4-methyl-1,3-thiazol-2-yl)-1,5-bis(4-phenylmethoxyphenyl)pentan-3-one is Cc1csc(C(Cc2ccc(OCc3ccccc3)cc2)C(=O)C(Cc2ccc(OCc3ccccc3)cc2)c2nc(C)cs2)n1.
What is the InChIKey of 2,4-bis(4-methyl-1,3-thiazol-2-yl)-1,5-bis(4-phenylmethoxyphenyl)pentan-3-one?
The InChIKey is KGOFTZIMISCYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N2O3S2/c1-27-25-45-38(40-27)35(21-29-13-17-33(18-14-29)43-23-31-9-5-3-6-10-31)37(42)36(39-41-28(2)26-46-39)22-30-15-19-34(20-16-30)44-24-32-11-7-4-8-12-32/h3-20,25-26,35-36H,21-24H2,1-2H3.
What are the key properties of 2,4-bis(4-methyl-1,3-thiazol-2-yl)-1,5-bis(4-phenylmethoxyphenyl)pentan-3-one?
2,4-bis(4-methyl-1,3-thiazol-2-yl)-1,5-bis(4-phenylmethoxyphenyl)pentan-3-one has a molecular weight of 644.86 g/mol, XLogP of 9.30, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-methyl-1,3-thiazol-2-yl)-1,5-bis(4-phenylmethoxyphenyl)pentan-3-one is sourced from PubChem (CID 174437051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).