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

C26H30N2O3S2 — CID 163270007

IUPACS-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 3-(4-methoxyphenyl)propanethioate
SMILESCOc1ccc(CCC(=O)SCCCCCCC(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C26H30N2O3S2/c1-31-22-15-12-20(13-16-22)14-17-25(30)32-18-8-3-2-7-11-24(29)28-26-27-23(19-33-26)21-9-5-4-6-10-21/h4-6,9-10,12-13,15-16,19H,2-3,7-8,11,14,17-18H2,1H3,(H,27,28,29)
InChIKeyCARJPXXWFGWJND-UHFFFAOYSA-N
MW482.67 g/mol
LogP6.60
Rot. Bonds13

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

S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 3-(4-methoxyphenyl)propanethioate (PubChem CID 163270007) has the molecular formula C26H30N2O3S2 and a molecular weight of 482.67 g/mol. Its IUPAC name is S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 3-(4-methoxyphenyl)propanethioate.

Molecular Properties

Compound NameS-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 3-(4-methoxyphenyl)propanethioate
PubChem CID163270007
Molecular FormulaC26H30N2O3S2
Molecular Weight482.67 g/mol
Exact Mass482.17
IUPAC NameS-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 3-(4-methoxyphenyl)propanethioate
SMILESCOc1ccc(CCC(=O)SCCCCCCC(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C26H30N2O3S2/c1-31-22-15-12-20(13-16-22)14-17-25(30)32-18-8-3-2-7-11-24(29)28-26-27-23(19-33-26)21-9-5-4-6-10-21/h4-6,9-10,12-13,15-16,19H,2-3,7-8,11,14,17-18H2,1H3,(H,27,28,29)
InChIKeyCARJPXXWFGWJND-UHFFFAOYSA-N
XLogP6.60
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 56.60
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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Related Compounds

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
3-(4-ethoxyphenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 19226097
S-[4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butyl] 2-methylpropanethioate
CID 163269958
3-(3,4-dimethoxyphenyl)-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]propanamide
CID 19220711
N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)propanamide
CID 3649680
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 3971135
N-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(4-methoxyphenoxy)butanamide
CID 28861417
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 4782945
N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-4-(4-propylphenoxy)butanamide
CID 19191455
N-[4-[4-(2-methoxyethyl)phenyl]-1,3-thiazol-2-yl]-2-(4-methoxyphenoxy)acetamide
CID 9100810
N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-2-phenylacetamide
CID 3502964

Frequently Asked Questions

What is the IUPAC name of S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 3-(4-methoxyphenyl)propanethioate?
The IUPAC name of S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 3-(4-methoxyphenyl)propanethioate (CID 163270007) is S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 3-(4-methoxyphenyl)propanethioate.
What is the SMILES notation for S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 3-(4-methoxyphenyl)propanethioate?
The canonical SMILES for S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 3-(4-methoxyphenyl)propanethioate is COc1ccc(CCC(=O)SCCCCCCC(=O)Nc2nc(-c3ccccc3)cs2)cc1.
What is the InChIKey of S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 3-(4-methoxyphenyl)propanethioate?
The InChIKey is CARJPXXWFGWJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3S2/c1-31-22-15-12-20(13-16-22)14-17-25(30)32-18-8-3-2-7-11-24(29)28-26-27-23(19-33-26)21-9-5-4-6-10-21/h4-6,9-10,12-13,15-16,19H,2-3,7-8,11,14,17-18H2,1H3,(H,27,28,29).
What are the key properties of S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 3-(4-methoxyphenyl)propanethioate?
S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 3-(4-methoxyphenyl)propanethioate has a molecular weight of 482.67 g/mol, XLogP of 6.60, 13 rotatable bonds, 1 hydrogen bond donors, and 6 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] 3-(4-methoxyphenyl)propanethioate is sourced from PubChem (CID 163270007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).