(E)-4-oxo-4-(1,3-thiazol-2-ylamino)but-2-enoic acid

C7H6N2O3S — CID 709857

IUPAC(E)-4-oxo-4-(1,3-thiazol-2-ylamino)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1nccs1
InChIInChI=1S/C7H6N2O3S/c10-5(1-2-6(11)12)9-7-8-3-4-13-7/h1-4H,(H,11,12)(H,8,9,10)/b2-1+
InChIKeyUUHHOCIQPDUBSP-OWOJBTEDSA-N
MW198.20 g/mol
LogP0.72
Rot. Bonds3

About (E)-4-oxo-4-(1,3-thiazol-2-ylamino)but-2-enoic acid

(E)-4-oxo-4-(1,3-thiazol-2-ylamino)but-2-enoic acid (PubChem CID 709857) has the molecular formula C7H6N2O3S and a molecular weight of 198.20 g/mol. Its IUPAC name is (E)-4-oxo-4-(1,3-thiazol-2-ylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(1,3-thiazol-2-ylamino)but-2-enoic acid
PubChem CID709857
Molecular FormulaC7H6N2O3S
Molecular Weight198.20 g/mol
Exact Mass198.01
IUPAC Name(E)-4-oxo-4-(1,3-thiazol-2-ylamino)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1nccs1
InChIInChI=1S/C7H6N2O3S/c10-5(1-2-6(11)12)9-7-8-3-4-13-7/h1-4H,(H,11,12)(H,8,9,10)/b2-1+
InChIKeyUUHHOCIQPDUBSP-OWOJBTEDSA-N
XLogP0.72
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-4-oxo-4-(1,3-thiazol-2-ylamino)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(1,3-thiazol-2-ylamino)but-2-enoic acid (CID 709857) is (E)-4-oxo-4-(1,3-thiazol-2-ylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(1,3-thiazol-2-ylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(1,3-thiazol-2-ylamino)but-2-enoic acid is O=C(O)/C=C/C(=O)Nc1nccs1.
What is the InChIKey of (E)-4-oxo-4-(1,3-thiazol-2-ylamino)but-2-enoic acid?
The InChIKey is UUHHOCIQPDUBSP-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H6N2O3S/c10-5(1-2-6(11)12)9-7-8-3-4-13-7/h1-4H,(H,11,12)(H,8,9,10)/b2-1+.
What are the key properties of (E)-4-oxo-4-(1,3-thiazol-2-ylamino)but-2-enoic acid?
(E)-4-oxo-4-(1,3-thiazol-2-ylamino)but-2-enoic acid has a molecular weight of 198.20 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(1,3-thiazol-2-ylamino)but-2-enoic acid is sourced from PubChem (CID 709857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).