(E)-4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid

C8H8N2O3S — CID 43529588

IUPAC(E)-4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCc1cnc(NC(=O)/C=C/C(=O)O)s1
InChIInChI=1S/C8H8N2O3S/c1-5-4-9-8(14-5)10-6(11)2-3-7(12)13/h2-4H,1H3,(H,12,13)(H,9,10,11)/b3-2+
InChIKeyMFQZVRFUYAKCNJ-NSCUHMNNSA-N
MW212.23 g/mol
LogP1.03
Rot. Bonds3

About (E)-4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid

(E)-4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 43529588) has the molecular formula C8H8N2O3S and a molecular weight of 212.23 g/mol. Its IUPAC name is (E)-4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid
PubChem CID43529588
Molecular FormulaC8H8N2O3S
Molecular Weight212.23 g/mol
Exact Mass212.03
IUPAC Name(E)-4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCc1cnc(NC(=O)/C=C/C(=O)O)s1
InChIInChI=1S/C8H8N2O3S/c1-5-4-9-8(14-5)10-6(11)2-3-7(12)13/h2-4H,1H3,(H,12,13)(H,9,10,11)/b3-2+
InChIKeyMFQZVRFUYAKCNJ-NSCUHMNNSA-N
XLogP1.03
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 51.03
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-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid (CID 43529588) is (E)-4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid is Cc1cnc(NC(=O)/C=C/C(=O)O)s1.
What is the InChIKey of (E)-4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is MFQZVRFUYAKCNJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H8N2O3S/c1-5-4-9-8(14-5)10-6(11)2-3-7(12)13/h2-4H,1H3,(H,12,13)(H,9,10,11)/b3-2+.
What are the key properties of (E)-4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid?
(E)-4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 212.23 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 43529588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).