ethyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate

C17H18N4O3S — CID 175041299

IUPACethyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate
SMILESCCOC(=O)C(Cn1ccnc1)NC(=O)c1nc2c(C)cccc2s1
InChIInChI=1S/C17H18N4O3S/c1-3-24-17(23)12(9-21-8-7-18-10-21)19-15(22)16-20-14-11(2)5-4-6-13(14)25-16/h4-8,10,12H,3,9H2,1-2H3,(H,19,22)
InChIKeyPSBVQGVLUXBSHL-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.16
Rot. Bonds6

About ethyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate

ethyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate (PubChem CID 175041299) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is ethyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate
PubChem CID175041299
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Nameethyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate
SMILESCCOC(=O)C(Cn1ccnc1)NC(=O)c1nc2c(C)cccc2s1
InChIInChI=1S/C17H18N4O3S/c1-3-24-17(23)12(9-21-8-7-18-10-21)19-15(22)16-20-14-11(2)5-4-6-13(14)25-16/h4-8,10,12H,3,9H2,1-2H3,(H,19,22)
InChIKeyPSBVQGVLUXBSHL-UHFFFAOYSA-N
XLogP2.16
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate?
The IUPAC name of ethyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate (CID 175041299) is ethyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate.
What is the SMILES notation for ethyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate?
The canonical SMILES for ethyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate is CCOC(=O)C(Cn1ccnc1)NC(=O)c1nc2c(C)cccc2s1.
What is the InChIKey of ethyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate?
The InChIKey is PSBVQGVLUXBSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-3-24-17(23)12(9-21-8-7-18-10-21)19-15(22)16-20-14-11(2)5-4-6-13(14)25-16/h4-8,10,12H,3,9H2,1-2H3,(H,19,22).
What are the key properties of ethyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate?
ethyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate has a molecular weight of 358.42 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate is sourced from PubChem (CID 175041299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).