2-O-[[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate

C24H27N3O5S — CID 55357632

IUPAC2-O-[[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCc1[nH]c(C(=O)OCc2csc(N(C(C)=O)c3cccc(C)c3C)n2)c(C)c1C(=O)OC
InChIInChI=1S/C24H27N3O5S/c1-7-18-20(22(29)31-6)15(4)21(26-18)23(30)32-11-17-12-33-24(25-17)27(16(5)28)19-10-8-9-13(2)14(19)3/h8-10,12,26H,7,11H2,1-6H3
InChIKeyPXNWGFIGLWZNQI-UHFFFAOYSA-N
MW469.56 g/mol
LogP4.79
Rot. Bonds7

About 2-O-[[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate

2-O-[[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 55357632) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is 2-O-[[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID55357632
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Name2-O-[[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCc1[nH]c(C(=O)OCc2csc(N(C(C)=O)c3cccc(C)c3C)n2)c(C)c1C(=O)OC
InChIInChI=1S/C24H27N3O5S/c1-7-18-20(22(29)31-6)15(4)21(26-18)23(30)32-11-17-12-33-24(25-17)27(16(5)28)19-10-8-9-13(2)14(19)3/h8-10,12,26H,7,11H2,1-6H3
InChIKeyPXNWGFIGLWZNQI-UHFFFAOYSA-N
XLogP4.79
TPSA101.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-O-[[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Related Compounds

[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-amino-3-methylbenzoate
CID 55562461
[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-acetamidobenzoate
CID 55315666
[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(4-ethylphenoxy)acetate
CID 55316654
[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl (Z)-2-methylpent-2-enoate
CID 56511208
[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-propyl-1H-pyrazole-3-carboxylate
CID 55531141
2-O-[[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 30203234
[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-bromo-2-chlorobenzoate
CID 55315093
N-[4-[(2,6-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide
CID 24684744
[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(dimethylamino)thieno[2,3-d][1,3]thiazole-5-carboxylate
CID 56506711
[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 24685612
N-[4-[(4-amino-6-methylpyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide
CID 30009050
[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate
CID 33353092

Frequently Asked Questions

What is the IUPAC name of 2-O-[[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate (CID 55357632) is 2-O-[[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate is CCc1[nH]c(C(=O)OCc2csc(N(C(C)=O)c3cccc(C)c3C)n2)c(C)c1C(=O)OC.
What is the InChIKey of 2-O-[[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is PXNWGFIGLWZNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-7-18-20(22(29)31-6)15(4)21(26-18)23(30)32-11-17-12-33-24(25-17)27(16(5)28)19-10-8-9-13(2)14(19)3/h8-10,12,26H,7,11H2,1-6H3.
What are the key properties of 2-O-[[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 469.56 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 55357632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).