2-[[(E)-3-carboxyprop-2-enoyl]amino]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid

C12H14N2O5S — CID 82226521

IUPAC2-[[(E)-3-carboxyprop-2-enoyl]amino]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)Cc1nc(NC(=O)/C=C/C(=O)O)sc1C(=O)O
InChIInChI=1S/C12H14N2O5S/c1-6(2)5-7-10(11(18)19)20-12(13-7)14-8(15)3-4-9(16)17/h3-4,6H,5H2,1-2H3,(H,16,17)(H,18,19)(H,13,14,15)/b4-3+
InChIKeyCXNRPFAHDRQDEZ-ONEGZZNKSA-N
MW298.32 g/mol
LogP1.62
Rot. Bonds6

About 2-[[(E)-3-carboxyprop-2-enoyl]amino]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid

2-[[(E)-3-carboxyprop-2-enoyl]amino]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 82226521) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 2-[[(E)-3-carboxyprop-2-enoyl]amino]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(E)-3-carboxyprop-2-enoyl]amino]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
PubChem CID82226521
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name2-[[(E)-3-carboxyprop-2-enoyl]amino]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)Cc1nc(NC(=O)/C=C/C(=O)O)sc1C(=O)O
InChIInChI=1S/C12H14N2O5S/c1-6(2)5-7-10(11(18)19)20-12(13-7)14-8(15)3-4-9(16)17/h3-4,6H,5H2,1-2H3,(H,16,17)(H,18,19)(H,13,14,15)/b4-3+
InChIKeyCXNRPFAHDRQDEZ-ONEGZZNKSA-N
XLogP1.62
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.62
H-Bond Donors ≤ 53
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 2-[[(E)-3-carboxyprop-2-enoyl]amino]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[(E)-3-carboxyprop-2-enoyl]amino]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid (CID 82226521) is 2-[[(E)-3-carboxyprop-2-enoyl]amino]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[(E)-3-carboxyprop-2-enoyl]amino]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[(E)-3-carboxyprop-2-enoyl]amino]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid is CC(C)Cc1nc(NC(=O)/C=C/C(=O)O)sc1C(=O)O.
What is the InChIKey of 2-[[(E)-3-carboxyprop-2-enoyl]amino]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is CXNRPFAHDRQDEZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-6(2)5-7-10(11(18)19)20-12(13-7)14-8(15)3-4-9(16)17/h3-4,6H,5H2,1-2H3,(H,16,17)(H,18,19)(H,13,14,15)/b4-3+.
What are the key properties of 2-[[(E)-3-carboxyprop-2-enoyl]amino]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
2-[[(E)-3-carboxyprop-2-enoyl]amino]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 298.32 g/mol, XLogP of 1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-carboxyprop-2-enoyl]amino]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82226521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).