ethyl 4-methyl-2-[[4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]amino]-1,3-thiazole-5-carboxylate

C20H21N3O4S2 — CID 46741125

IUPACethyl 4-methyl-2-[[4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2sc(COc3cccc(C)c3)nc2C)nc1C
InChIInChI=1S/C20H21N3O4S2/c1-5-26-19(25)17-13(4)22-20(29-17)23-18(24)16-12(3)21-15(28-16)10-27-14-8-6-7-11(2)9-14/h6-9H,5,10H2,1-4H3,(H,22,23,24)
InChIKeyOBURRUDQLKOQOD-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.53
Rot. Bonds7

About ethyl 4-methyl-2-[[4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[[4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 46741125) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID46741125
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Nameethyl 4-methyl-2-[[4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2sc(COc3cccc(C)c3)nc2C)nc1C
InChIInChI=1S/C20H21N3O4S2/c1-5-26-19(25)17-13(4)22-20(29-17)23-18(24)16-12(3)21-15(28-16)10-27-14-8-6-7-11(2)9-14/h6-9H,5,10H2,1-4H3,(H,22,23,24)
InChIKeyOBURRUDQLKOQOD-UHFFFAOYSA-N
XLogP4.53
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-methyl-2-[[4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]amino]-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16616979
ethyl 2-[(3-methoxyphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 53263563
ethyl 2-[(3-bromophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 53263587
N-(3-bromophenyl)-4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide
CID 46741122
N-(2-fluorophenyl)-4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide
CID 46741091
N-butan-2-yl-4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide
CID 23612943
N-cyclopropyl-4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide
CID 16957722
4-methyl-2-[(3-methylphenoxy)methyl]-N-(4-propan-2-ylphenyl)-1,3-thiazole-5-carboxamide
CID 46741080
N-(2,5-dimethoxyphenyl)-4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide
CID 46741085
4-methyl-2-[(3-methylphenoxy)methyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 46741096
N-cycloheptyl-4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide
CID 23612936
4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carbothioamide
CID 82425986

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]amino]-1,3-thiazole-5-carboxylate (CID 46741125) is ethyl 4-methyl-2-[[4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)c2sc(COc3cccc(C)c3)nc2C)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[[4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is OBURRUDQLKOQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-5-26-19(25)17-13(4)22-20(29-17)23-18(24)16-12(3)21-15(28-16)10-27-14-8-6-7-11(2)9-14/h6-9H,5,10H2,1-4H3,(H,22,23,24).
What are the key properties of ethyl 4-methyl-2-[[4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 431.54 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 46741125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).