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

C14H23N3O4S2 — CID 18550651

IUPAC3-hexylsulfanyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
SMILESCCCCCCSc1nsc(NC(=O)NCCCO)c1C(=O)O
InChIInChI=1S/C14H23N3O4S2/c1-2-3-4-5-9-22-12-10(13(19)20)11(23-17-12)16-14(21)15-7-6-8-18/h18H,2-9H2,1H3,(H,19,20)(H2,15,16,21)
InChIKeyLLMPXIXWYVYDTL-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.02
Rot. Bonds11

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

3-hexylsulfanyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid (PubChem CID 18550651) has the molecular formula C14H23N3O4S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 3-hexylsulfanyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-hexylsulfanyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
PubChem CID18550651
Molecular FormulaC14H23N3O4S2
Molecular Weight361.49 g/mol
Exact Mass361.11
IUPAC Name3-hexylsulfanyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
SMILESCCCCCCSc1nsc(NC(=O)NCCCO)c1C(=O)O
InChIInChI=1S/C14H23N3O4S2/c1-2-3-4-5-9-22-12-10(13(19)20)11(23-17-12)16-14(21)15-7-6-8-18/h18H,2-9H2,1H3,(H,19,20)(H2,15,16,21)
InChIKeyLLMPXIXWYVYDTL-UHFFFAOYSA-N
XLogP3.02
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.02
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-(3-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-hexylsulfanyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid (CID 18550651) is 3-hexylsulfanyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-hexylsulfanyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-hexylsulfanyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid is CCCCCCSc1nsc(NC(=O)NCCCO)c1C(=O)O.
What is the InChIKey of 3-hexylsulfanyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The InChIKey is LLMPXIXWYVYDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4S2/c1-2-3-4-5-9-22-12-10(13(19)20)11(23-17-12)16-14(21)15-7-6-8-18/h18H,2-9H2,1H3,(H,19,20)(H2,15,16,21).
What are the key properties of 3-hexylsulfanyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
3-hexylsulfanyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid has a molecular weight of 361.49 g/mol, XLogP of 3.02, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylsulfanyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18550651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).