ethyl 2-[benzyl-[2-[(1S,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C21H24N2O5S — CID 31168714

IUPACethyl 2-[benzyl-[2-[(1S,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)[C@H]2C[C@@H]2C)nc1C
InChIInChI=1S/C21H24N2O5S/c1-4-27-20(26)18-14(3)22-21(29-18)23(11-15-8-6-5-7-9-15)17(24)12-28-19(25)16-10-13(16)2/h5-9,13,16H,4,10-12H2,1-3H3/t13-,16-/m0/s1
InChIKeyQDGWGYDAENGDOE-BBRMVZONSA-N
MW416.50 g/mol
LogP3.36
Rot. Bonds8

About ethyl 2-[benzyl-[2-[(1S,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[benzyl-[2-[(1S,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 31168714) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is ethyl 2-[benzyl-[2-[(1S,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[benzyl-[2-[(1S,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID31168714
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Nameethyl 2-[benzyl-[2-[(1S,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)[C@H]2C[C@@H]2C)nc1C
InChIInChI=1S/C21H24N2O5S/c1-4-27-20(26)18-14(3)22-21(29-18)23(11-15-8-6-5-7-9-15)17(24)12-28-19(25)16-10-13(16)2/h5-9,13,16H,4,10-12H2,1-3H3/t13-,16-/m0/s1
InChIKeyQDGWGYDAENGDOE-BBRMVZONSA-N
XLogP3.36
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-[2-[(1S,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[benzyl-[2-[(1S,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 31168714) is ethyl 2-[benzyl-[2-[(1S,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[benzyl-[2-[(1S,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[benzyl-[2-[(1S,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)[C@H]2C[C@@H]2C)nc1C.
What is the InChIKey of ethyl 2-[benzyl-[2-[(1S,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is QDGWGYDAENGDOE-BBRMVZONSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-4-27-20(26)18-14(3)22-21(29-18)23(11-15-8-6-5-7-9-15)17(24)12-28-19(25)16-10-13(16)2/h5-9,13,16H,4,10-12H2,1-3H3/t13-,16-/m0/s1.
What are the key properties of ethyl 2-[benzyl-[2-[(1S,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[benzyl-[2-[(1S,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-[2-[(1S,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 31168714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).