7-[(4-methyl-1,3-thiazole-5-carbonyl)amino]heptanoic acid

C12H18N2O3S — CID 24690047

IUPAC7-[(4-methyl-1,3-thiazole-5-carbonyl)amino]heptanoic acid
SMILESCc1ncsc1C(=O)NCCCCCCC(=O)O
InChIInChI=1S/C12H18N2O3S/c1-9-11(18-8-14-9)12(17)13-7-5-3-2-4-6-10(15)16/h8H,2-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyBRJYKYHIUQUHES-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.22
Rot. Bonds8

About 7-[(4-methyl-1,3-thiazole-5-carbonyl)amino]heptanoic acid

7-[(4-methyl-1,3-thiazole-5-carbonyl)amino]heptanoic acid (PubChem CID 24690047) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 7-[(4-methyl-1,3-thiazole-5-carbonyl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(4-methyl-1,3-thiazole-5-carbonyl)amino]heptanoic acid
PubChem CID24690047
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name7-[(4-methyl-1,3-thiazole-5-carbonyl)amino]heptanoic acid
SMILESCc1ncsc1C(=O)NCCCCCCC(=O)O
InChIInChI=1S/C12H18N2O3S/c1-9-11(18-8-14-9)12(17)13-7-5-3-2-4-6-10(15)16/h8H,2-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyBRJYKYHIUQUHES-UHFFFAOYSA-N
XLogP2.22
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 7-[(4-methyl-1,3-thiazole-5-carbonyl)amino]heptanoic acid?
The IUPAC name of 7-[(4-methyl-1,3-thiazole-5-carbonyl)amino]heptanoic acid (CID 24690047) is 7-[(4-methyl-1,3-thiazole-5-carbonyl)amino]heptanoic acid.
What is the SMILES notation for 7-[(4-methyl-1,3-thiazole-5-carbonyl)amino]heptanoic acid?
The canonical SMILES for 7-[(4-methyl-1,3-thiazole-5-carbonyl)amino]heptanoic acid is Cc1ncsc1C(=O)NCCCCCCC(=O)O.
What is the InChIKey of 7-[(4-methyl-1,3-thiazole-5-carbonyl)amino]heptanoic acid?
The InChIKey is BRJYKYHIUQUHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-9-11(18-8-14-9)12(17)13-7-5-3-2-4-6-10(15)16/h8H,2-7H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 7-[(4-methyl-1,3-thiazole-5-carbonyl)amino]heptanoic acid?
7-[(4-methyl-1,3-thiazole-5-carbonyl)amino]heptanoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methyl-1,3-thiazole-5-carbonyl)amino]heptanoic acid is sourced from PubChem (CID 24690047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).