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

C15H25N3O5S — CID 18550201

IUPAC3-heptoxy-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
SMILESCCCCCCCOc1nsc(NC(=O)NCC(C)O)c1C(=O)O
InChIInChI=1S/C15H25N3O5S/c1-3-4-5-6-7-8-23-12-11(14(20)21)13(24-18-12)17-15(22)16-9-10(2)19/h10,19H,3-9H2,1-2H3,(H,20,21)(H2,16,17,22)
InChIKeyWVPWPCSMISRFJZ-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.69
Rot. Bonds11

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

3-heptoxy-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid (PubChem CID 18550201) has the molecular formula C15H25N3O5S and a molecular weight of 359.45 g/mol. Its IUPAC name is 3-heptoxy-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-heptoxy-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
PubChem CID18550201
Molecular FormulaC15H25N3O5S
Molecular Weight359.45 g/mol
Exact Mass359.15
IUPAC Name3-heptoxy-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
SMILESCCCCCCCOc1nsc(NC(=O)NCC(C)O)c1C(=O)O
InChIInChI=1S/C15H25N3O5S/c1-3-4-5-6-7-8-23-12-11(14(20)21)13(24-18-12)17-15(22)16-9-10(2)19/h10,19H,3-9H2,1-2H3,(H,20,21)(H2,16,17,22)
InChIKeyWVPWPCSMISRFJZ-UHFFFAOYSA-N
XLogP2.69
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.69
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-heptoxy-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-heptoxy-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid (CID 18550201) is 3-heptoxy-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-heptoxy-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-heptoxy-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid is CCCCCCCOc1nsc(NC(=O)NCC(C)O)c1C(=O)O.
What is the InChIKey of 3-heptoxy-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The InChIKey is WVPWPCSMISRFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O5S/c1-3-4-5-6-7-8-23-12-11(14(20)21)13(24-18-12)17-15(22)16-9-10(2)19/h10,19H,3-9H2,1-2H3,(H,20,21)(H2,16,17,22).
What are the key properties of 3-heptoxy-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
3-heptoxy-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid has a molecular weight of 359.45 g/mol, XLogP of 2.69, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptoxy-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18550201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).