(E)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid

C12H16N2O4S — CID 112603830

IUPAC(E)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCC(C)(C)OCC(=O)Nc1ncc(/C=C/C(=O)O)s1
InChIInChI=1S/C12H16N2O4S/c1-12(2,3)18-7-9(15)14-11-13-6-8(19-11)4-5-10(16)17/h4-6H,7H2,1-3H3,(H,16,17)(H,13,14,15)/b5-4+
InChIKeyAXLZNHAMRSPJJG-SNAWJCMRSA-N
MW284.34 g/mol
LogP1.99
Rot. Bonds5

About (E)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid

(E)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 112603830) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is (E)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID112603830
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name(E)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCC(C)(C)OCC(=O)Nc1ncc(/C=C/C(=O)O)s1
InChIInChI=1S/C12H16N2O4S/c1-12(2,3)18-7-9(15)14-11-13-6-8(19-11)4-5-10(16)17/h4-6H,7H2,1-3H3,(H,16,17)(H,13,14,15)/b5-4+
InChIKeyAXLZNHAMRSPJJG-SNAWJCMRSA-N
XLogP1.99
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid (CID 112603830) is (E)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid is CC(C)(C)OCC(=O)Nc1ncc(/C=C/C(=O)O)s1.
What is the InChIKey of (E)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is AXLZNHAMRSPJJG-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-12(2,3)18-7-9(15)14-11-13-6-8(19-11)4-5-10(16)17/h4-6H,7H2,1-3H3,(H,16,17)(H,13,14,15)/b5-4+.
What are the key properties of (E)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 284.34 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 112603830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).