S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 2-methylpropanethioate

C20H26N2O2S2 — CID 11395181

IUPACS-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 2-methylpropanethioate
SMILESCC(C)C(=O)SCCCCCCC(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C20H26N2O2S2/c1-15(2)19(24)25-13-9-4-3-8-12-18(23)22-20-21-17(14-26-20)16-10-6-5-7-11-16/h5-7,10-11,14-15H,3-4,8-9,12-13H2,1-2H3,(H,21,22,23)
InChIKeyMDYDGUOQFUQOGE-UHFFFAOYSA-N
MW390.57 g/mol
LogP5.61
Rot. Bonds10

About S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 2-methylpropanethioate

S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 2-methylpropanethioate (PubChem CID 11395181) has the molecular formula C20H26N2O2S2 and a molecular weight of 390.57 g/mol. Its IUPAC name is S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 2-methylpropanethioate.

Molecular Properties

Compound NameS-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 2-methylpropanethioate
PubChem CID11395181
Molecular FormulaC20H26N2O2S2
Molecular Weight390.57 g/mol
Exact Mass390.14
IUPAC NameS-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 2-methylpropanethioate
SMILESCC(C)C(=O)SCCCCCCC(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C20H26N2O2S2/c1-15(2)19(24)25-13-9-4-3-8-12-18(23)22-20-21-17(14-26-20)16-10-6-5-7-11-16/h5-7,10-11,14-15H,3-4,8-9,12-13H2,1-2H3,(H,21,22,23)
InChIKeyMDYDGUOQFUQOGE-UHFFFAOYSA-N
XLogP5.61
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 2-methylpropanethioate?
The IUPAC name of S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 2-methylpropanethioate (CID 11395181) is S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 2-methylpropanethioate.
What is the SMILES notation for S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 2-methylpropanethioate?
The canonical SMILES for S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 2-methylpropanethioate is CC(C)C(=O)SCCCCCCC(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 2-methylpropanethioate?
The InChIKey is MDYDGUOQFUQOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S2/c1-15(2)19(24)25-13-9-4-3-8-12-18(23)22-20-21-17(14-26-20)16-10-6-5-7-11-16/h5-7,10-11,14-15H,3-4,8-9,12-13H2,1-2H3,(H,21,22,23).
What are the key properties of S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 2-methylpropanethioate?
S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 2-methylpropanethioate has a molecular weight of 390.57 g/mol, XLogP of 5.61, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 2-methylpropanethioate is sourced from PubChem (CID 11395181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).