1,5-bis[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2,4-bis(3-methoxyphenyl)pentan-3-one

C45H48N2O7S2 — CID 174527211

IUPAC1,5-bis[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2,4-bis(3-methoxyphenyl)pentan-3-one
SMILESCCOc1ccc(-c2nc(CC(C(=O)C(Cc3csc(-c4ccc(OCC)c(OCC)c4)n3)c3cccc(OC)c3)c3cccc(OC)c3)cs2)cc1OCC
InChIInChI=1S/C45H48N2O7S2/c1-7-51-39-19-17-31(23-41(39)53-9-3)44-46-33(27-55-44)25-37(29-13-11-15-35(21-29)49-5)43(48)38(30-14-12-16-36(22-30)50-6)26-34-28-56-45(47-34)32-18-20-40(52-8-2)42(24-32)54-10-4/h11-24,27-28,37-38H,7-10,25-26H2,1-6H3
InChIKeyICYBTJFCTQYPAZ-UHFFFAOYSA-N
MW793.02 g/mol
LogP10.47
Rot. Bonds20

About 1,5-bis[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2,4-bis(3-methoxyphenyl)pentan-3-one

1,5-bis[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2,4-bis(3-methoxyphenyl)pentan-3-one (PubChem CID 174527211) has the molecular formula C45H48N2O7S2 and a molecular weight of 793.02 g/mol. Its IUPAC name is 1,5-bis[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2,4-bis(3-methoxyphenyl)pentan-3-one.

Molecular Properties

Compound Name1,5-bis[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2,4-bis(3-methoxyphenyl)pentan-3-one
PubChem CID174527211
Molecular FormulaC45H48N2O7S2
Molecular Weight793.02 g/mol
Exact Mass792.29
IUPAC Name1,5-bis[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2,4-bis(3-methoxyphenyl)pentan-3-one
SMILESCCOc1ccc(-c2nc(CC(C(=O)C(Cc3csc(-c4ccc(OCC)c(OCC)c4)n3)c3cccc(OC)c3)c3cccc(OC)c3)cs2)cc1OCC
InChIInChI=1S/C45H48N2O7S2/c1-7-51-39-19-17-31(23-41(39)53-9-3)44-46-33(27-55-44)25-37(29-13-11-15-35(21-29)49-5)43(48)38(30-14-12-16-36(22-30)50-6)26-34-28-56-45(47-34)32-18-20-40(52-8-2)42(24-32)54-10-4/h11-24,27-28,37-38H,7-10,25-26H2,1-6H3
InChIKeyICYBTJFCTQYPAZ-UHFFFAOYSA-N
XLogP10.47
TPSA98.23 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.02
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 20985054
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl thiophene-2-carboxylate
CID 4800176
1-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]propan-2-ol
CID 115089431
2-(3-methoxyphenyl)-4-(2-methylpropyl)-1,3-thiazole
CID 146521628
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516068
2-[2-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20987679
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(difluoromethoxy)-3-methoxybenzoate
CID 55326417
1-[3-methoxy-4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]phenyl]ethanone
CID 26036629
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-nitrobenzoate
CID 9390927
2-[3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]propanoyl]-N,N-dimethylbenzamide
CID 68708005
2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 46540665
N-(2,6-dimethylphenyl)-2-[4-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetamide
CID 33075282

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2,4-bis(3-methoxyphenyl)pentan-3-one?
The IUPAC name of 1,5-bis[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2,4-bis(3-methoxyphenyl)pentan-3-one (CID 174527211) is 1,5-bis[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2,4-bis(3-methoxyphenyl)pentan-3-one.
What is the SMILES notation for 1,5-bis[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2,4-bis(3-methoxyphenyl)pentan-3-one?
The canonical SMILES for 1,5-bis[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2,4-bis(3-methoxyphenyl)pentan-3-one is CCOc1ccc(-c2nc(CC(C(=O)C(Cc3csc(-c4ccc(OCC)c(OCC)c4)n3)c3cccc(OC)c3)c3cccc(OC)c3)cs2)cc1OCC.
What is the InChIKey of 1,5-bis[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2,4-bis(3-methoxyphenyl)pentan-3-one?
The InChIKey is ICYBTJFCTQYPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N2O7S2/c1-7-51-39-19-17-31(23-41(39)53-9-3)44-46-33(27-55-44)25-37(29-13-11-15-35(21-29)49-5)43(48)38(30-14-12-16-36(22-30)50-6)26-34-28-56-45(47-34)32-18-20-40(52-8-2)42(24-32)54-10-4/h11-24,27-28,37-38H,7-10,25-26H2,1-6H3.
What are the key properties of 1,5-bis[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2,4-bis(3-methoxyphenyl)pentan-3-one?
1,5-bis[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2,4-bis(3-methoxyphenyl)pentan-3-one has a molecular weight of 793.02 g/mol, XLogP of 10.47, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2,4-bis(3-methoxyphenyl)pentan-3-one is sourced from PubChem (CID 174527211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).