dimethyl 5-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylamino]benzene-1,3-dicarboxylate

C20H21N3O4S — CID 167792114

IUPACdimethyl 5-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NCc2cc(C)n(-c3nccs3)c2C)cc(C(=O)OC)c1
InChIInChI=1S/C20H21N3O4S/c1-12-7-16(13(2)23(12)20-21-5-6-28-20)11-22-17-9-14(18(24)26-3)8-15(10-17)19(25)27-4/h5-10,22H,11H2,1-4H3
InChIKeyZLFGRGFSCZBNFN-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.74
Rot. Bonds6

About dimethyl 5-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylamino]benzene-1,3-dicarboxylate

dimethyl 5-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylamino]benzene-1,3-dicarboxylate (PubChem CID 167792114) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is dimethyl 5-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylamino]benzene-1,3-dicarboxylate
PubChem CID167792114
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Namedimethyl 5-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NCc2cc(C)n(-c3nccs3)c2C)cc(C(=O)OC)c1
InChIInChI=1S/C20H21N3O4S/c1-12-7-16(13(2)23(12)20-21-5-6-28-20)11-22-17-9-14(18(24)26-3)8-15(10-17)19(25)27-4/h5-10,22H,11H2,1-4H3
InChIKeyZLFGRGFSCZBNFN-UHFFFAOYSA-N
XLogP3.74
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 5-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylamino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

N-(1-amino-2-methylpropan-2-yl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 119523935
methyl 5-[[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 78865023
methyl 2-[4-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]phenyl]acetate
CID 26036273
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 7777332
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 8708887
N-[(4-methoxyphenyl)methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 86928811
N,N-diethyl-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78881613
2,5-dimethyl-N-[(4-methylphenyl)methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 86983280
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903825
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate
CID 41423731
2,5-dimethyl-N-[2-(methylamino)propyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 120826611
2,5-dimethyl-N-methylsulfonyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 146154693

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylamino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylamino]benzene-1,3-dicarboxylate (CID 167792114) is dimethyl 5-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylamino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NCc2cc(C)n(-c3nccs3)c2C)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylamino]benzene-1,3-dicarboxylate?
The InChIKey is ZLFGRGFSCZBNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-12-7-16(13(2)23(12)20-21-5-6-28-20)11-22-17-9-14(18(24)26-3)8-15(10-17)19(25)27-4/h5-10,22H,11H2,1-4H3.
What are the key properties of dimethyl 5-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylamino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylamino]benzene-1,3-dicarboxylate has a molecular weight of 399.47 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 167792114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).