5-(methylcarbamoylamino)-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid

C11H17N3O3S2 — CID 18550878

IUPAC5-(methylcarbamoylamino)-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid
SMILESCCCCCSc1nsc(NC(=O)NC)c1C(=O)O
InChIInChI=1S/C11H17N3O3S2/c1-3-4-5-6-18-9-7(10(15)16)8(19-14-9)13-11(17)12-2/h3-6H2,1-2H3,(H,15,16)(H2,12,13,17)
InChIKeyHJBVIMRWEAETTE-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.87
Rot. Bonds7

About 5-(methylcarbamoylamino)-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid

5-(methylcarbamoylamino)-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid (PubChem CID 18550878) has the molecular formula C11H17N3O3S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 5-(methylcarbamoylamino)-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(methylcarbamoylamino)-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid
PubChem CID18550878
Molecular FormulaC11H17N3O3S2
Molecular Weight303.41 g/mol
Exact Mass303.07
IUPAC Name5-(methylcarbamoylamino)-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid
SMILESCCCCCSc1nsc(NC(=O)NC)c1C(=O)O
InChIInChI=1S/C11H17N3O3S2/c1-3-4-5-6-18-9-7(10(15)16)8(19-14-9)13-11(17)12-2/h3-6H2,1-2H3,(H,15,16)(H2,12,13,17)
InChIKeyHJBVIMRWEAETTE-UHFFFAOYSA-N
XLogP2.87
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.87
H-Bond Donors ≤ 53
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 5-(methylcarbamoylamino)-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-(methylcarbamoylamino)-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid (CID 18550878) is 5-(methylcarbamoylamino)-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(methylcarbamoylamino)-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(methylcarbamoylamino)-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid is CCCCCSc1nsc(NC(=O)NC)c1C(=O)O.
What is the InChIKey of 5-(methylcarbamoylamino)-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is HJBVIMRWEAETTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S2/c1-3-4-5-6-18-9-7(10(15)16)8(19-14-9)13-11(17)12-2/h3-6H2,1-2H3,(H,15,16)(H2,12,13,17).
What are the key properties of 5-(methylcarbamoylamino)-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid?
5-(methylcarbamoylamino)-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 303.41 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylcarbamoylamino)-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18550878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).