ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate

C18H20N2O3S — CID 58567961

IUPACethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILES[C-]#[N+]c1cc(-c2nc(C)c(C(=O)OCC)s2)ccc1OCC(C)C
InChIInChI=1S/C18H20N2O3S/c1-6-22-18(21)16-12(4)20-17(24-16)13-7-8-15(14(9-13)19-5)23-10-11(2)3/h7-9,11H,6,10H2,1-4H3
InChIKeyKHQITIOPJVRXOX-UHFFFAOYSA-N
MW344.44 g/mol
LogP4.88
Rot. Bonds6

About ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 58567961) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID58567961
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Nameethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILES[C-]#[N+]c1cc(-c2nc(C)c(C(=O)OCC)s2)ccc1OCC(C)C
InChIInChI=1S/C18H20N2O3S/c1-6-22-18(21)16-12(4)20-17(24-16)13-7-8-15(14(9-13)19-5)23-10-11(2)3/h7-9,11H,6,10H2,1-4H3
InChIKeyKHQITIOPJVRXOX-UHFFFAOYSA-N
XLogP4.88
TPSA52.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

sodium;ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate;2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 162231521
2-[2-hydroxyethyl(methyl)amino]ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 155771492
3-[butyl(methyl)amino]propyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate;2-[methyl(propyl)amino]ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 160728392
3,4,5-trihydroxy-6-[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]oxyoxane-2-carboxylic acid
CID 75534965
[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 168841382
2-aminobutanedioic acid;2-[[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]butanedioic acid;methane;hydrofluoride
CID 162246746
2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)-1,3-thiazole-5-carboxamide
CID 155771484
2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide
CID 168841394
2-[3-carboxy-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46849410
2-methylpropyl 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylate
CID 19965092
2-[3-isocyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole
CID 147848797
methyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 67479596

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 58567961) is ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate is [C-]#[N+]c1cc(-c2nc(C)c(C(=O)OCC)s2)ccc1OCC(C)C.
What is the InChIKey of ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is KHQITIOPJVRXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-6-22-18(21)16-12(4)20-17(24-16)13-7-8-15(14(9-13)19-5)23-10-11(2)3/h7-9,11H,6,10H2,1-4H3.
What are the key properties of ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 344.44 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 58567961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).