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

C18H21N3O4S — CID 2202531

IUPACethyl 2-[2-[[4-(butanoylamino)benzoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCCC(=O)Nc1ccc(C(=O)Nc2nc(CC(=O)OCC)cs2)cc1
InChIInChI=1S/C18H21N3O4S/c1-3-5-15(22)19-13-8-6-12(7-9-13)17(24)21-18-20-14(11-26-18)10-16(23)25-4-2/h6-9,11H,3-5,10H2,1-2H3,(H,19,22)(H,20,21,24)
InChIKeyZOYJJYGADJHUAF-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.24
Rot. Bonds8

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

ethyl 2-[2-[[4-(butanoylamino)benzoyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 2202531) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is ethyl 2-[2-[[4-(butanoylamino)benzoyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[4-(butanoylamino)benzoyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID2202531
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Nameethyl 2-[2-[[4-(butanoylamino)benzoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCCC(=O)Nc1ccc(C(=O)Nc2nc(CC(=O)OCC)cs2)cc1
InChIInChI=1S/C18H21N3O4S/c1-3-5-15(22)19-13-8-6-12(7-9-13)17(24)21-18-20-14(11-26-18)10-16(23)25-4-2/h6-9,11H,3-5,10H2,1-2H3,(H,19,22)(H,20,21,24)
InChIKeyZOYJJYGADJHUAF-UHFFFAOYSA-N
XLogP3.24
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.24
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-(butanoylamino)benzoyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[4-(butanoylamino)benzoyl]amino]-1,3-thiazol-4-yl]acetate (CID 2202531) is ethyl 2-[2-[[4-(butanoylamino)benzoyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[4-(butanoylamino)benzoyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[4-(butanoylamino)benzoyl]amino]-1,3-thiazol-4-yl]acetate is CCCC(=O)Nc1ccc(C(=O)Nc2nc(CC(=O)OCC)cs2)cc1.
What is the InChIKey of ethyl 2-[2-[[4-(butanoylamino)benzoyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is ZOYJJYGADJHUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-3-5-15(22)19-13-8-6-12(7-9-13)17(24)21-18-20-14(11-26-18)10-16(23)25-4-2/h6-9,11H,3-5,10H2,1-2H3,(H,19,22)(H,20,21,24).
What are the key properties of ethyl 2-[2-[[4-(butanoylamino)benzoyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[4-(butanoylamino)benzoyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 375.45 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[4-(butanoylamino)benzoyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 2202531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).