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

C9H10N2O3S — CID 82238065

IUPAC(E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobut-2-enoic acid
SMILESCc1ncc(CNC(=O)/C=C/C(=O)O)s1
InChIInChI=1S/C9H10N2O3S/c1-6-10-4-7(15-6)5-11-8(12)2-3-9(13)14/h2-4H,5H2,1H3,(H,11,12)(H,13,14)/b3-2+
InChIKeyLWTCMQHGUPASET-NSCUHMNNSA-N
MW226.26 g/mol
LogP0.71
Rot. Bonds4

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

(E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobut-2-enoic acid (PubChem CID 82238065) has the molecular formula C9H10N2O3S and a molecular weight of 226.26 g/mol. Its IUPAC name is (E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobut-2-enoic acid
PubChem CID82238065
Molecular FormulaC9H10N2O3S
Molecular Weight226.26 g/mol
Exact Mass226.04
IUPAC Name(E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobut-2-enoic acid
SMILESCc1ncc(CNC(=O)/C=C/C(=O)O)s1
InChIInChI=1S/C9H10N2O3S/c1-6-10-4-7(15-6)5-11-8(12)2-3-9(13)14/h2-4H,5H2,1H3,(H,11,12)(H,13,14)/b3-2+
InChIKeyLWTCMQHGUPASET-NSCUHMNNSA-N
XLogP0.71
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 50.71
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-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobut-2-enoic acid (CID 82238065) is (E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobut-2-enoic acid is Cc1ncc(CNC(=O)/C=C/C(=O)O)s1.
What is the InChIKey of (E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobut-2-enoic acid?
The InChIKey is LWTCMQHGUPASET-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H10N2O3S/c1-6-10-4-7(15-6)5-11-8(12)2-3-9(13)14/h2-4H,5H2,1H3,(H,11,12)(H,13,14)/b3-2+.
What are the key properties of (E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobut-2-enoic acid?
(E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobut-2-enoic acid has a molecular weight of 226.26 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 82238065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).