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

C9H12N2O2S — CID 103243275

IUPAC(E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoic acid
SMILESCc1ncc(CNC/C=C/C(=O)O)s1
InChIInChI=1S/C9H12N2O2S/c1-7-11-6-8(14-7)5-10-4-2-3-9(12)13/h2-3,6,10H,4-5H2,1H3,(H,12,13)/b3-2+
InChIKeyNVWRLJXHSDOVTI-NSCUHMNNSA-N
MW212.27 g/mol
LogP1.18
Rot. Bonds5

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

(E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoic acid (PubChem CID 103243275) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is (E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoic acid
PubChem CID103243275
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name(E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoic acid
SMILESCc1ncc(CNC/C=C/C(=O)O)s1
InChIInChI=1S/C9H12N2O2S/c1-7-11-6-8(14-7)5-10-4-2-3-9(12)13/h2-3,6,10H,4-5H2,1H3,(H,12,13)/b3-2+
InChIKeyNVWRLJXHSDOVTI-NSCUHMNNSA-N
XLogP1.18
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]but-2-enoic acid?
The IUPAC name of (E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoic acid (CID 103243275) is (E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoic acid is Cc1ncc(CNC/C=C/C(=O)O)s1.
What is the InChIKey of (E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoic acid?
The InChIKey is NVWRLJXHSDOVTI-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-7-11-6-8(14-7)5-10-4-2-3-9(12)13/h2-3,6,10H,4-5H2,1H3,(H,12,13)/b3-2+.
What are the key properties of (E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoic acid?
(E)-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoic acid has a molecular weight of 212.27 g/mol, XLogP of 1.18, 5 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]but-2-enoic acid is sourced from PubChem (CID 103243275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).