6-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]hexanoic acid

C13H18N2O3S — CID 43352971

IUPAC6-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]hexanoic acid
SMILESCc1nc(/C=C/C(=O)NCCCCCC(=O)O)cs1
InChIInChI=1S/C13H18N2O3S/c1-10-15-11(9-19-10)6-7-12(16)14-8-4-2-3-5-13(17)18/h6-7,9H,2-5,8H2,1H3,(H,14,16)(H,17,18)/b7-6+
InChIKeyMPUYWVVQKLPXNH-VOTSOKGWSA-N
MW282.37 g/mol
LogP2.23
Rot. Bonds8

About 6-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]hexanoic acid

6-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]hexanoic acid (PubChem CID 43352971) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 6-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]hexanoic acid
PubChem CID43352971
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name6-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]hexanoic acid
SMILESCc1nc(/C=C/C(=O)NCCCCCC(=O)O)cs1
InChIInChI=1S/C13H18N2O3S/c1-10-15-11(9-19-10)6-7-12(16)14-8-4-2-3-5-13(17)18/h6-7,9H,2-5,8H2,1H3,(H,14,16)(H,17,18)/b7-6+
InChIKeyMPUYWVVQKLPXNH-VOTSOKGWSA-N
XLogP2.23
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]hexanoic acid?
The IUPAC name of 6-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]hexanoic acid (CID 43352971) is 6-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]hexanoic acid is Cc1nc(/C=C/C(=O)NCCCCCC(=O)O)cs1.
What is the InChIKey of 6-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]hexanoic acid?
The InChIKey is MPUYWVVQKLPXNH-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-10-15-11(9-19-10)6-7-12(16)14-8-4-2-3-5-13(17)18/h6-7,9H,2-5,8H2,1H3,(H,14,16)(H,17,18)/b7-6+.
What are the key properties of 6-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]hexanoic acid?
6-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]hexanoic acid has a molecular weight of 282.37 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]hexanoic acid is sourced from PubChem (CID 43352971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).