2-[[(E)-3-(2-heptyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]acetic acid

C15H22N2O3S — CID 134742464

IUPAC2-[[(E)-3-(2-heptyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]acetic acid
SMILESCCCCCCCc1nc(/C=C/C(=O)NCC(=O)O)cs1
InChIInChI=1S/C15H22N2O3S/c1-2-3-4-5-6-7-14-17-12(11-21-14)8-9-13(18)16-10-15(19)20/h8-9,11H,2-7,10H2,1H3,(H,16,18)(H,19,20)/b9-8+
InChIKeyJUSRSHKQWKDVMR-CMDGGOBGSA-N
MW310.42 g/mol
LogP2.87
Rot. Bonds10

About 2-[[(E)-3-(2-heptyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]acetic acid

2-[[(E)-3-(2-heptyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]acetic acid (PubChem CID 134742464) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-[[(E)-3-(2-heptyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-(2-heptyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]acetic acid
PubChem CID134742464
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name2-[[(E)-3-(2-heptyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]acetic acid
SMILESCCCCCCCc1nc(/C=C/C(=O)NCC(=O)O)cs1
InChIInChI=1S/C15H22N2O3S/c1-2-3-4-5-6-7-14-17-12(11-21-14)8-9-13(18)16-10-15(19)20/h8-9,11H,2-7,10H2,1H3,(H,16,18)(H,19,20)/b9-8+
InChIKeyJUSRSHKQWKDVMR-CMDGGOBGSA-N
XLogP2.87
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.87
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 2-[[(E)-3-(2-heptyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(E)-3-(2-heptyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]acetic acid (CID 134742464) is 2-[[(E)-3-(2-heptyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-(2-heptyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(E)-3-(2-heptyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]acetic acid is CCCCCCCc1nc(/C=C/C(=O)NCC(=O)O)cs1.
What is the InChIKey of 2-[[(E)-3-(2-heptyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]acetic acid?
The InChIKey is JUSRSHKQWKDVMR-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-2-3-4-5-6-7-14-17-12(11-21-14)8-9-13(18)16-10-15(19)20/h8-9,11H,2-7,10H2,1H3,(H,16,18)(H,19,20)/b9-8+.
What are the key properties of 2-[[(E)-3-(2-heptyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]acetic acid?
2-[[(E)-3-(2-heptyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]acetic acid has a molecular weight of 310.42 g/mol, XLogP of 2.87, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(2-heptyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 134742464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).