methyl 2-[[2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C20H21N3O6S — CID 84572111

IUPACmethyl 2-[[2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)COCC(C)(C)N2C(=O)c3ccccc3C2=O)nc1C
InChIInChI=1S/C20H21N3O6S/c1-11-15(18(27)28-4)30-19(21-11)22-14(24)9-29-10-20(2,3)23-16(25)12-7-5-6-8-13(12)17(23)26/h5-8H,9-10H2,1-4H3,(H,21,22,24)
InChIKeyVMARVJMRAXLMQX-UHFFFAOYSA-N
MW431.47 g/mol
LogP2.27
Rot. Bonds7

About methyl 2-[[2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[[2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 84572111) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is methyl 2-[[2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID84572111
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Namemethyl 2-[[2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)COCC(C)(C)N2C(=O)c3ccccc3C2=O)nc1C
InChIInChI=1S/C20H21N3O6S/c1-11-15(18(27)28-4)30-19(21-11)22-14(24)9-29-10-20(2,3)23-16(25)12-7-5-6-8-13(12)17(23)26/h5-8H,9-10H2,1-4H3,(H,21,22,24)
InChIKeyVMARVJMRAXLMQX-UHFFFAOYSA-N
XLogP2.27
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 84572111) is methyl 2-[[2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)COCC(C)(C)N2C(=O)c3ccccc3C2=O)nc1C.
What is the InChIKey of methyl 2-[[2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is VMARVJMRAXLMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S/c1-11-15(18(27)28-4)30-19(21-11)22-14(24)9-29-10-20(2,3)23-16(25)12-7-5-6-8-13(12)17(23)26/h5-8H,9-10H2,1-4H3,(H,21,22,24).
What are the key properties of methyl 2-[[2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[[2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 431.47 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 84572111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).