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

C14H23N3O5S2 — CID 18550544

IUPAC5-(2,3-dihydroxypropylcarbamoylamino)-3-hexylsulfanyl-1,2-thiazole-4-carboxylic acid
SMILESCCCCCCSc1nsc(NC(=O)NCC(O)CO)c1C(=O)O
InChIInChI=1S/C14H23N3O5S2/c1-2-3-4-5-6-23-12-10(13(20)21)11(24-17-12)16-14(22)15-7-9(19)8-18/h9,18-19H,2-8H2,1H3,(H,20,21)(H2,15,16,22)
InChIKeyNRZQIGMZIRUBJE-UHFFFAOYSA-N
MW377.49 g/mol
LogP1.99
Rot. Bonds11

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

5-(2,3-dihydroxypropylcarbamoylamino)-3-hexylsulfanyl-1,2-thiazole-4-carboxylic acid (PubChem CID 18550544) has the molecular formula C14H23N3O5S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 5-(2,3-dihydroxypropylcarbamoylamino)-3-hexylsulfanyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2,3-dihydroxypropylcarbamoylamino)-3-hexylsulfanyl-1,2-thiazole-4-carboxylic acid
PubChem CID18550544
Molecular FormulaC14H23N3O5S2
Molecular Weight377.49 g/mol
Exact Mass377.11
IUPAC Name5-(2,3-dihydroxypropylcarbamoylamino)-3-hexylsulfanyl-1,2-thiazole-4-carboxylic acid
SMILESCCCCCCSc1nsc(NC(=O)NCC(O)CO)c1C(=O)O
InChIInChI=1S/C14H23N3O5S2/c1-2-3-4-5-6-23-12-10(13(20)21)11(24-17-12)16-14(22)15-7-9(19)8-18/h9,18-19H,2-8H2,1H3,(H,20,21)(H2,15,16,22)
InChIKeyNRZQIGMZIRUBJE-UHFFFAOYSA-N
XLogP1.99
TPSA131.78 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 51.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 5-(2,3-dihydroxypropylcarbamoylamino)-3-hexylsulfanyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-(2,3-dihydroxypropylcarbamoylamino)-3-hexylsulfanyl-1,2-thiazole-4-carboxylic acid (CID 18550544) is 5-(2,3-dihydroxypropylcarbamoylamino)-3-hexylsulfanyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(2,3-dihydroxypropylcarbamoylamino)-3-hexylsulfanyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(2,3-dihydroxypropylcarbamoylamino)-3-hexylsulfanyl-1,2-thiazole-4-carboxylic acid is CCCCCCSc1nsc(NC(=O)NCC(O)CO)c1C(=O)O.
What is the InChIKey of 5-(2,3-dihydroxypropylcarbamoylamino)-3-hexylsulfanyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is NRZQIGMZIRUBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O5S2/c1-2-3-4-5-6-23-12-10(13(20)21)11(24-17-12)16-14(22)15-7-9(19)8-18/h9,18-19H,2-8H2,1H3,(H,20,21)(H2,15,16,22).
What are the key properties of 5-(2,3-dihydroxypropylcarbamoylamino)-3-hexylsulfanyl-1,2-thiazole-4-carboxylic acid?
5-(2,3-dihydroxypropylcarbamoylamino)-3-hexylsulfanyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 377.49 g/mol, XLogP of 1.99, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydroxypropylcarbamoylamino)-3-hexylsulfanyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18550544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).