2-butyl-4-(3-hydroxypropylamino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one

C16H22N2O4S — CID 130229918

IUPAC2-butyl-4-(3-hydroxypropylamino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one
SMILESCCCCN1C(=O)C(NCCCO)=C(c2ccccc2)S1(=O)=O
InChIInChI=1S/C16H22N2O4S/c1-2-3-11-18-16(20)14(17-10-7-12-19)15(23(18,21)22)13-8-5-4-6-9-13/h4-6,8-9,17,19H,2-3,7,10-12H2,1H3
InChIKeyUDLXFEBVGNIMLK-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.30
Rot. Bonds8

About 2-butyl-4-(3-hydroxypropylamino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one

2-butyl-4-(3-hydroxypropylamino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one (PubChem CID 130229918) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-butyl-4-(3-hydroxypropylamino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one.

Molecular Properties

Compound Name2-butyl-4-(3-hydroxypropylamino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one
PubChem CID130229918
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name2-butyl-4-(3-hydroxypropylamino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one
SMILESCCCCN1C(=O)C(NCCCO)=C(c2ccccc2)S1(=O)=O
InChIInChI=1S/C16H22N2O4S/c1-2-3-11-18-16(20)14(17-10-7-12-19)15(23(18,21)22)13-8-5-4-6-9-13/h4-6,8-9,17,19H,2-3,7,10-12H2,1H3
InChIKeyUDLXFEBVGNIMLK-UHFFFAOYSA-N
XLogP1.30
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-(3-hydroxypropylamino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one?
The IUPAC name of 2-butyl-4-(3-hydroxypropylamino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one (CID 130229918) is 2-butyl-4-(3-hydroxypropylamino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one.
What is the SMILES notation for 2-butyl-4-(3-hydroxypropylamino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one?
The canonical SMILES for 2-butyl-4-(3-hydroxypropylamino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one is CCCCN1C(=O)C(NCCCO)=C(c2ccccc2)S1(=O)=O.
What is the InChIKey of 2-butyl-4-(3-hydroxypropylamino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one?
The InChIKey is UDLXFEBVGNIMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-2-3-11-18-16(20)14(17-10-7-12-19)15(23(18,21)22)13-8-5-4-6-9-13/h4-6,8-9,17,19H,2-3,7,10-12H2,1H3.
What are the key properties of 2-butyl-4-(3-hydroxypropylamino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one?
2-butyl-4-(3-hydroxypropylamino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one has a molecular weight of 338.43 g/mol, XLogP of 1.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-(3-hydroxypropylamino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one is sourced from PubChem (CID 130229918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).