[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 9,10-dioxoanthracene-1-carboxylate

C23H18N2O5S — CID 55313515

IUPAC[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 9,10-dioxoanthracene-1-carboxylate
SMILESCCN(C(C)=O)c1nc(COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)cs1
InChIInChI=1S/C23H18N2O5S/c1-3-25(13(2)26)23-24-14(12-31-23)11-30-22(29)18-10-6-9-17-19(18)21(28)16-8-5-4-7-15(16)20(17)27/h4-10,12H,3,11H2,1-2H3
InChIKeyFWSZAVQEVGHOKL-UHFFFAOYSA-N
MW434.47 g/mol
LogP3.65
Rot. Bonds5

About [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 9,10-dioxoanthracene-1-carboxylate

[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 9,10-dioxoanthracene-1-carboxylate (PubChem CID 55313515) has the molecular formula C23H18N2O5S and a molecular weight of 434.47 g/mol. Its IUPAC name is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 9,10-dioxoanthracene-1-carboxylate.

Molecular Properties

Compound Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 9,10-dioxoanthracene-1-carboxylate
PubChem CID55313515
Molecular FormulaC23H18N2O5S
Molecular Weight434.47 g/mol
Exact Mass434.09
IUPAC Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 9,10-dioxoanthracene-1-carboxylate
SMILESCCN(C(C)=O)c1nc(COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)cs1
InChIInChI=1S/C23H18N2O5S/c1-3-25(13(2)26)23-24-14(12-31-23)11-30-22(29)18-10-6-9-17-19(18)21(28)16-8-5-4-7-15(16)20(17)27/h4-10,12H,3,11H2,1-2H3
InChIKeyFWSZAVQEVGHOKL-UHFFFAOYSA-N
XLogP3.65
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-chlorobenzoyl)benzoate
CID 31201180
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 16611211
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 55321574
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 55315496
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(methylsulfonylmethyl)benzoate
CID 55310607
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 48711107
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 33344632
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 31203741
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 5-phenylpyrazolidine-3-carboxylate
CID 52987016
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(2-methoxyphenoxy)acetate
CID 31204519
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxylate
CID 31436430
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3,4,5-trimethoxybenzoate
CID 31202064

Frequently Asked Questions

What is the IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 9,10-dioxoanthracene-1-carboxylate?
The IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 9,10-dioxoanthracene-1-carboxylate (CID 55313515) is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 9,10-dioxoanthracene-1-carboxylate.
What is the SMILES notation for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 9,10-dioxoanthracene-1-carboxylate?
The canonical SMILES for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 9,10-dioxoanthracene-1-carboxylate is CCN(C(C)=O)c1nc(COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)cs1.
What is the InChIKey of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 9,10-dioxoanthracene-1-carboxylate?
The InChIKey is FWSZAVQEVGHOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5S/c1-3-25(13(2)26)23-24-14(12-31-23)11-30-22(29)18-10-6-9-17-19(18)21(28)16-8-5-4-7-15(16)20(17)27/h4-10,12H,3,11H2,1-2H3.
What are the key properties of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 9,10-dioxoanthracene-1-carboxylate?
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 9,10-dioxoanthracene-1-carboxylate has a molecular weight of 434.47 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 9,10-dioxoanthracene-1-carboxylate is sourced from PubChem (CID 55313515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).