[C-[3-(2,4-dimethoxy-6-methylbenzoyl)oxy-3-oxopropyl]-N-(1,3-thiazol-2-yl)carbonimidoyl] 2,4-dimethoxy-6-methylbenzoate

C27H28N2O9S — CID 173278058

IUPAC[C-[3-(2,4-dimethoxy-6-methylbenzoyl)oxy-3-oxopropyl]-N-(1,3-thiazol-2-yl)carbonimidoyl] 2,4-dimethoxy-6-methylbenzoate
SMILESCOc1cc(C)c(C(=O)OC(=O)CCC(=Nc2nccs2)OC(=O)c2c(C)cc(OC)cc2OC)c(OC)c1
InChIInChI=1S/C27H28N2O9S/c1-15-11-17(33-3)13-19(35-5)23(15)25(31)37-21(29-27-28-9-10-39-27)7-8-22(30)38-26(32)24-16(2)12-18(34-4)14-20(24)36-6/h9-14H,7-8H2,1-6H3
InChIKeyWDKRKWXJPIROJB-UHFFFAOYSA-N
MW556.59 g/mol
LogP4.85
Rot. Bonds10

About [C-[3-(2,4-dimethoxy-6-methylbenzoyl)oxy-3-oxopropyl]-N-(1,3-thiazol-2-yl)carbonimidoyl] 2,4-dimethoxy-6-methylbenzoate

[C-[3-(2,4-dimethoxy-6-methylbenzoyl)oxy-3-oxopropyl]-N-(1,3-thiazol-2-yl)carbonimidoyl] 2,4-dimethoxy-6-methylbenzoate (PubChem CID 173278058) has the molecular formula C27H28N2O9S and a molecular weight of 556.59 g/mol. Its IUPAC name is [C-[3-(2,4-dimethoxy-6-methylbenzoyl)oxy-3-oxopropyl]-N-(1,3-thiazol-2-yl)carbonimidoyl] 2,4-dimethoxy-6-methylbenzoate.

Molecular Properties

Compound Name[C-[3-(2,4-dimethoxy-6-methylbenzoyl)oxy-3-oxopropyl]-N-(1,3-thiazol-2-yl)carbonimidoyl] 2,4-dimethoxy-6-methylbenzoate
PubChem CID173278058
Molecular FormulaC27H28N2O9S
Molecular Weight556.59 g/mol
Exact Mass556.15
IUPAC Name[C-[3-(2,4-dimethoxy-6-methylbenzoyl)oxy-3-oxopropyl]-N-(1,3-thiazol-2-yl)carbonimidoyl] 2,4-dimethoxy-6-methylbenzoate
SMILESCOc1cc(C)c(C(=O)OC(=O)CCC(=Nc2nccs2)OC(=O)c2c(C)cc(OC)cc2OC)c(OC)c1
InChIInChI=1S/C27H28N2O9S/c1-15-11-17(33-3)13-19(35-5)23(15)25(31)37-21(29-27-28-9-10-39-27)7-8-22(30)38-26(32)24-16(2)12-18(34-4)14-20(24)36-6/h9-14H,7-8H2,1-6H3
InChIKeyWDKRKWXJPIROJB-UHFFFAOYSA-N
XLogP4.85
TPSA131.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.59
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

bis(2,4-dimethoxy-6-methylphenyl)methanone
CID 54389353
methyl N-(1,3-thiazol-2-yl)ethanimidate
CID 54190718
4-(2,4-dimethoxy-6-methylphenyl)-4-oxobutanenitrile
CID 116862133
2-(2,4-dimethoxy-6-methylphenyl)prop-2-enoic acid
CID 116843073
methyl 3-(2,4,6-trimethoxyphenyl)propanoate
CID 25107739
methyl 5-oxo-5-(2,4,6-trimethoxyphenyl)pentanoate
CID 69082969
4-methoxy-2-(1,3-thiazol-2-yliminomethyl)phenol
CID 935743
5-(2,4-dimethoxy-6-methylphenyl)pentan-2-one
CID 116927802
4-amino-1-(2,4-dimethoxy-6-methylphenyl)-2,2-dimethylbutan-1-one
CID 116916392
3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 2888991
ethyl 2-acetyloxy-6-(bromomethyl)-4-methoxybenzoate;ethyl 2-acetyloxy-4-methoxy-6-methylbenzoate
CID 162129376
1-(2,4-dimethoxy-6-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 71963848

Frequently Asked Questions

What is the IUPAC name of [C-[3-(2,4-dimethoxy-6-methylbenzoyl)oxy-3-oxopropyl]-N-(1,3-thiazol-2-yl)carbonimidoyl] 2,4-dimethoxy-6-methylbenzoate?
The IUPAC name of [C-[3-(2,4-dimethoxy-6-methylbenzoyl)oxy-3-oxopropyl]-N-(1,3-thiazol-2-yl)carbonimidoyl] 2,4-dimethoxy-6-methylbenzoate (CID 173278058) is [C-[3-(2,4-dimethoxy-6-methylbenzoyl)oxy-3-oxopropyl]-N-(1,3-thiazol-2-yl)carbonimidoyl] 2,4-dimethoxy-6-methylbenzoate.
What is the SMILES notation for [C-[3-(2,4-dimethoxy-6-methylbenzoyl)oxy-3-oxopropyl]-N-(1,3-thiazol-2-yl)carbonimidoyl] 2,4-dimethoxy-6-methylbenzoate?
The canonical SMILES for [C-[3-(2,4-dimethoxy-6-methylbenzoyl)oxy-3-oxopropyl]-N-(1,3-thiazol-2-yl)carbonimidoyl] 2,4-dimethoxy-6-methylbenzoate is COc1cc(C)c(C(=O)OC(=O)CCC(=Nc2nccs2)OC(=O)c2c(C)cc(OC)cc2OC)c(OC)c1.
What is the InChIKey of [C-[3-(2,4-dimethoxy-6-methylbenzoyl)oxy-3-oxopropyl]-N-(1,3-thiazol-2-yl)carbonimidoyl] 2,4-dimethoxy-6-methylbenzoate?
The InChIKey is WDKRKWXJPIROJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O9S/c1-15-11-17(33-3)13-19(35-5)23(15)25(31)37-21(29-27-28-9-10-39-27)7-8-22(30)38-26(32)24-16(2)12-18(34-4)14-20(24)36-6/h9-14H,7-8H2,1-6H3.
What are the key properties of [C-[3-(2,4-dimethoxy-6-methylbenzoyl)oxy-3-oxopropyl]-N-(1,3-thiazol-2-yl)carbonimidoyl] 2,4-dimethoxy-6-methylbenzoate?
[C-[3-(2,4-dimethoxy-6-methylbenzoyl)oxy-3-oxopropyl]-N-(1,3-thiazol-2-yl)carbonimidoyl] 2,4-dimethoxy-6-methylbenzoate has a molecular weight of 556.59 g/mol, XLogP of 4.85, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [C-[3-(2,4-dimethoxy-6-methylbenzoyl)oxy-3-oxopropyl]-N-(1,3-thiazol-2-yl)carbonimidoyl] 2,4-dimethoxy-6-methylbenzoate is sourced from PubChem (CID 173278058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).