S-[2-[[7-(4-tert-butyl-1,3-thiazol-2-yl)-6-oxoheptyl]amino]-2-oxoethyl] ethanethioate

C18H28N2O3S2 — CID 11560055

IUPACS-[2-[[7-(4-tert-butyl-1,3-thiazol-2-yl)-6-oxoheptyl]amino]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)NCCCCCC(=O)Cc1nc(C(C)(C)C)cs1
InChIInChI=1S/C18H28N2O3S2/c1-13(21)24-12-16(23)19-9-7-5-6-8-14(22)10-17-20-15(11-25-17)18(2,3)4/h11H,5-10,12H2,1-4H3,(H,19,23)
InChIKeyWRMMDSFKHHXKGG-UHFFFAOYSA-N
MW384.57 g/mol
LogP3.51
Rot. Bonds10

About S-[2-[[7-(4-tert-butyl-1,3-thiazol-2-yl)-6-oxoheptyl]amino]-2-oxoethyl] ethanethioate

S-[2-[[7-(4-tert-butyl-1,3-thiazol-2-yl)-6-oxoheptyl]amino]-2-oxoethyl] ethanethioate (PubChem CID 11560055) has the molecular formula C18H28N2O3S2 and a molecular weight of 384.57 g/mol. Its IUPAC name is S-[2-[[7-(4-tert-butyl-1,3-thiazol-2-yl)-6-oxoheptyl]amino]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[[7-(4-tert-butyl-1,3-thiazol-2-yl)-6-oxoheptyl]amino]-2-oxoethyl] ethanethioate
PubChem CID11560055
Molecular FormulaC18H28N2O3S2
Molecular Weight384.57 g/mol
Exact Mass384.15
IUPAC NameS-[2-[[7-(4-tert-butyl-1,3-thiazol-2-yl)-6-oxoheptyl]amino]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)NCCCCCC(=O)Cc1nc(C(C)(C)C)cs1
InChIInChI=1S/C18H28N2O3S2/c1-13(21)24-12-16(23)19-9-7-5-6-8-14(22)10-17-20-15(11-25-17)18(2,3)4/h11H,5-10,12H2,1-4H3,(H,19,23)
InChIKeyWRMMDSFKHHXKGG-UHFFFAOYSA-N
XLogP3.51
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-[[7-(4-tert-butyl-1,3-thiazol-2-yl)-6-oxoheptyl]amino]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[[7-(4-tert-butyl-1,3-thiazol-2-yl)-6-oxoheptyl]amino]-2-oxoethyl] ethanethioate (CID 11560055) is S-[2-[[7-(4-tert-butyl-1,3-thiazol-2-yl)-6-oxoheptyl]amino]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[[7-(4-tert-butyl-1,3-thiazol-2-yl)-6-oxoheptyl]amino]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[[7-(4-tert-butyl-1,3-thiazol-2-yl)-6-oxoheptyl]amino]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)NCCCCCC(=O)Cc1nc(C(C)(C)C)cs1.
What is the InChIKey of S-[2-[[7-(4-tert-butyl-1,3-thiazol-2-yl)-6-oxoheptyl]amino]-2-oxoethyl] ethanethioate?
The InChIKey is WRMMDSFKHHXKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S2/c1-13(21)24-12-16(23)19-9-7-5-6-8-14(22)10-17-20-15(11-25-17)18(2,3)4/h11H,5-10,12H2,1-4H3,(H,19,23).
What are the key properties of S-[2-[[7-(4-tert-butyl-1,3-thiazol-2-yl)-6-oxoheptyl]amino]-2-oxoethyl] ethanethioate?
S-[2-[[7-(4-tert-butyl-1,3-thiazol-2-yl)-6-oxoheptyl]amino]-2-oxoethyl] ethanethioate has a molecular weight of 384.57 g/mol, XLogP of 3.51, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[7-(4-tert-butyl-1,3-thiazol-2-yl)-6-oxoheptyl]amino]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 11560055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).