ethyl 2-[2-[[4-(pentanoylamino)benzoyl]amino]-1,3-thiazol-4-yl]acetate

C19H23N3O4S — CID 2206908

IUPACethyl 2-[2-[[4-(pentanoylamino)benzoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCCCC(=O)Nc1ccc(C(=O)Nc2nc(CC(=O)OCC)cs2)cc1
InChIInChI=1S/C19H23N3O4S/c1-3-5-6-16(23)20-14-9-7-13(8-10-14)18(25)22-19-21-15(12-27-19)11-17(24)26-4-2/h7-10,12H,3-6,11H2,1-2H3,(H,20,23)(H,21,22,25)
InChIKeyPURKHZRBJXOZND-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.63
Rot. Bonds9

About ethyl 2-[2-[[4-(pentanoylamino)benzoyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[4-(pentanoylamino)benzoyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 2206908) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is ethyl 2-[2-[[4-(pentanoylamino)benzoyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[4-(pentanoylamino)benzoyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID2206908
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Nameethyl 2-[2-[[4-(pentanoylamino)benzoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCCCC(=O)Nc1ccc(C(=O)Nc2nc(CC(=O)OCC)cs2)cc1
InChIInChI=1S/C19H23N3O4S/c1-3-5-6-16(23)20-14-9-7-13(8-10-14)18(25)22-19-21-15(12-27-19)11-17(24)26-4-2/h7-10,12H,3-6,11H2,1-2H3,(H,20,23)(H,21,22,25)
InChIKeyPURKHZRBJXOZND-UHFFFAOYSA-N
XLogP3.63
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-(pentanoylamino)benzoyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[4-(pentanoylamino)benzoyl]amino]-1,3-thiazol-4-yl]acetate (CID 2206908) is ethyl 2-[2-[[4-(pentanoylamino)benzoyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[4-(pentanoylamino)benzoyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[4-(pentanoylamino)benzoyl]amino]-1,3-thiazol-4-yl]acetate is CCCCC(=O)Nc1ccc(C(=O)Nc2nc(CC(=O)OCC)cs2)cc1.
What is the InChIKey of ethyl 2-[2-[[4-(pentanoylamino)benzoyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is PURKHZRBJXOZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-3-5-6-16(23)20-14-9-7-13(8-10-14)18(25)22-19-21-15(12-27-19)11-17(24)26-4-2/h7-10,12H,3-6,11H2,1-2H3,(H,20,23)(H,21,22,25).
What are the key properties of ethyl 2-[2-[[4-(pentanoylamino)benzoyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[4-(pentanoylamino)benzoyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 389.48 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[4-(pentanoylamino)benzoyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 2206908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).