3-hexylsulfanyl-5-(4-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid

C15H25N3O4S2 — CID 18550779

IUPAC3-hexylsulfanyl-5-(4-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
SMILESCCCCCCSc1nsc(NC(=O)NCCCCO)c1C(=O)O
InChIInChI=1S/C15H25N3O4S2/c1-2-3-4-7-10-23-13-11(14(20)21)12(24-18-13)17-15(22)16-8-5-6-9-19/h19H,2-10H2,1H3,(H,20,21)(H2,16,17,22)
InChIKeyAQJPKBJASWBCAH-UHFFFAOYSA-N
MW375.52 g/mol
LogP3.41
Rot. Bonds12

About 3-hexylsulfanyl-5-(4-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid

3-hexylsulfanyl-5-(4-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid (PubChem CID 18550779) has the molecular formula C15H25N3O4S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 3-hexylsulfanyl-5-(4-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-hexylsulfanyl-5-(4-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
PubChem CID18550779
Molecular FormulaC15H25N3O4S2
Molecular Weight375.52 g/mol
Exact Mass375.13
IUPAC Name3-hexylsulfanyl-5-(4-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
SMILESCCCCCCSc1nsc(NC(=O)NCCCCO)c1C(=O)O
InChIInChI=1S/C15H25N3O4S2/c1-2-3-4-7-10-23-13-11(14(20)21)12(24-18-13)17-15(22)16-8-5-6-9-19/h19H,2-10H2,1H3,(H,20,21)(H2,16,17,22)
InChIKeyAQJPKBJASWBCAH-UHFFFAOYSA-N
XLogP3.41
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 3-hexylsulfanyl-5-(4-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-hexylsulfanyl-5-(4-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid (CID 18550779) is 3-hexylsulfanyl-5-(4-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-hexylsulfanyl-5-(4-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-hexylsulfanyl-5-(4-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid is CCCCCCSc1nsc(NC(=O)NCCCCO)c1C(=O)O.
What is the InChIKey of 3-hexylsulfanyl-5-(4-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The InChIKey is AQJPKBJASWBCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4S2/c1-2-3-4-7-10-23-13-11(14(20)21)12(24-18-13)17-15(22)16-8-5-6-9-19/h19H,2-10H2,1H3,(H,20,21)(H2,16,17,22).
What are the key properties of 3-hexylsulfanyl-5-(4-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
3-hexylsulfanyl-5-(4-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid has a molecular weight of 375.52 g/mol, XLogP of 3.41, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylsulfanyl-5-(4-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18550779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).