ethyl 3-[[4-methyl-5-(3-methylsulfonylphenyl)-1,3-thiazol-2-yl]carbamoylamino]propanoate

C17H21N3O5S2 — CID 86598447

IUPACethyl 3-[[4-methyl-5-(3-methylsulfonylphenyl)-1,3-thiazol-2-yl]carbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)Nc1nc(C)c(-c2cccc(S(C)(=O)=O)c2)s1
InChIInChI=1S/C17H21N3O5S2/c1-4-25-14(21)8-9-18-16(22)20-17-19-11(2)15(26-17)12-6-5-7-13(10-12)27(3,23)24/h5-7,10H,4,8-9H2,1-3H3,(H2,18,19,20,22)
InChIKeyTZKNUONXFLGPQN-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.60
Rot. Bonds7

About ethyl 3-[[4-methyl-5-(3-methylsulfonylphenyl)-1,3-thiazol-2-yl]carbamoylamino]propanoate

ethyl 3-[[4-methyl-5-(3-methylsulfonylphenyl)-1,3-thiazol-2-yl]carbamoylamino]propanoate (PubChem CID 86598447) has the molecular formula C17H21N3O5S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is ethyl 3-[[4-methyl-5-(3-methylsulfonylphenyl)-1,3-thiazol-2-yl]carbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-methyl-5-(3-methylsulfonylphenyl)-1,3-thiazol-2-yl]carbamoylamino]propanoate
PubChem CID86598447
Molecular FormulaC17H21N3O5S2
Molecular Weight411.51 g/mol
Exact Mass411.09
IUPAC Nameethyl 3-[[4-methyl-5-(3-methylsulfonylphenyl)-1,3-thiazol-2-yl]carbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)Nc1nc(C)c(-c2cccc(S(C)(=O)=O)c2)s1
InChIInChI=1S/C17H21N3O5S2/c1-4-25-14(21)8-9-18-16(22)20-17-19-11(2)15(26-17)12-6-5-7-13(10-12)27(3,23)24/h5-7,10H,4,8-9H2,1-3H3,(H2,18,19,20,22)
InChIKeyTZKNUONXFLGPQN-UHFFFAOYSA-N
XLogP2.60
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-methyl-5-(3-methylsulfonylphenyl)-1,3-thiazol-2-yl]carbamoylamino]propanoate?
The IUPAC name of ethyl 3-[[4-methyl-5-(3-methylsulfonylphenyl)-1,3-thiazol-2-yl]carbamoylamino]propanoate (CID 86598447) is ethyl 3-[[4-methyl-5-(3-methylsulfonylphenyl)-1,3-thiazol-2-yl]carbamoylamino]propanoate.
What is the SMILES notation for ethyl 3-[[4-methyl-5-(3-methylsulfonylphenyl)-1,3-thiazol-2-yl]carbamoylamino]propanoate?
The canonical SMILES for ethyl 3-[[4-methyl-5-(3-methylsulfonylphenyl)-1,3-thiazol-2-yl]carbamoylamino]propanoate is CCOC(=O)CCNC(=O)Nc1nc(C)c(-c2cccc(S(C)(=O)=O)c2)s1.
What is the InChIKey of ethyl 3-[[4-methyl-5-(3-methylsulfonylphenyl)-1,3-thiazol-2-yl]carbamoylamino]propanoate?
The InChIKey is TZKNUONXFLGPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S2/c1-4-25-14(21)8-9-18-16(22)20-17-19-11(2)15(26-17)12-6-5-7-13(10-12)27(3,23)24/h5-7,10H,4,8-9H2,1-3H3,(H2,18,19,20,22).
What are the key properties of ethyl 3-[[4-methyl-5-(3-methylsulfonylphenyl)-1,3-thiazol-2-yl]carbamoylamino]propanoate?
ethyl 3-[[4-methyl-5-(3-methylsulfonylphenyl)-1,3-thiazol-2-yl]carbamoylamino]propanoate has a molecular weight of 411.51 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-methyl-5-(3-methylsulfonylphenyl)-1,3-thiazol-2-yl]carbamoylamino]propanoate is sourced from PubChem (CID 86598447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).