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

C17H20N2O2S2 — CID 163269958

IUPACS-[4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butyl] 2-methylpropanethioate
SMILESCC(C)C(=O)SCCCC(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C17H20N2O2S2/c1-12(2)16(21)22-10-6-9-15(20)19-17-18-14(11-23-17)13-7-4-3-5-8-13/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,18,19,20)
InChIKeyPBGZIYWOFAROEI-UHFFFAOYSA-N
MW348.49 g/mol
LogP4.44
Rot. Bonds7

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

S-[4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butyl] 2-methylpropanethioate (PubChem CID 163269958) has the molecular formula C17H20N2O2S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is S-[4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butyl] 2-methylpropanethioate.

Molecular Properties

Compound NameS-[4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butyl] 2-methylpropanethioate
PubChem CID163269958
Molecular FormulaC17H20N2O2S2
Molecular Weight348.49 g/mol
Exact Mass348.10
IUPAC NameS-[4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butyl] 2-methylpropanethioate
SMILESCC(C)C(=O)SCCCC(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C17H20N2O2S2/c1-12(2)16(21)22-10-6-9-15(20)19-17-18-14(11-23-17)13-7-4-3-5-8-13/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,18,19,20)
InChIKeyPBGZIYWOFAROEI-UHFFFAOYSA-N
XLogP4.44
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.44
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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Related Compounds

4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid
CID 804919
S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 3-(4-methoxyphenyl)propanethioate
CID 163270007
S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 3-(4-acetamidophenyl)propanethioate
CID 163270016
3-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 840341
(2R)-2-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylpropanoic acid
CID 2341123
4-(2-fluorophenoxy)-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 52715173
4-(2,6-dimethylphenoxy)-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 108769761
S-[7-[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]-7-oxoheptyl] 2-methylpropanethioate
CID 163269987
2-(4-ethylphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 43951133
N,N'-bis[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]pentanediamide
CID 4582028
2-methyl-3-(methylamino)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 119670232
N,N'-bis[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]hexanediamide
CID 3376652

Frequently Asked Questions

What is the IUPAC name of S-[4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butyl] 2-methylpropanethioate?
The IUPAC name of S-[4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butyl] 2-methylpropanethioate (CID 163269958) is S-[4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butyl] 2-methylpropanethioate.
What is the SMILES notation for S-[4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butyl] 2-methylpropanethioate?
The canonical SMILES for S-[4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butyl] 2-methylpropanethioate is CC(C)C(=O)SCCCC(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of S-[4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butyl] 2-methylpropanethioate?
The InChIKey is PBGZIYWOFAROEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S2/c1-12(2)16(21)22-10-6-9-15(20)19-17-18-14(11-23-17)13-7-4-3-5-8-13/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,18,19,20).
What are the key properties of S-[4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butyl] 2-methylpropanethioate?
S-[4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butyl] 2-methylpropanethioate has a molecular weight of 348.49 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butyl] 2-methylpropanethioate is sourced from PubChem (CID 163269958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).