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

C17H15N3O2S — CID 110447093

IUPAC(E)-3-[2-(methylamino)-4-quinolin-2-yl-1,3-thiazol-5-yl]but-2-enoic acid
SMILESCNc1nc(-c2ccc3ccccc3n2)c(/C(C)=C/C(=O)O)s1
InChIInChI=1S/C17H15N3O2S/c1-10(9-14(21)22)16-15(20-17(18-2)23-16)13-8-7-11-5-3-4-6-12(11)19-13/h3-9H,1-2H3,(H,18,20)(H,21,22)/b10-9+
InChIKeyAMYKWUXGYPAPLS-MDZDMXLPSA-N
MW325.39 g/mol
LogP3.89
Rot. Bonds4

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

(E)-3-[2-(methylamino)-4-quinolin-2-yl-1,3-thiazol-5-yl]but-2-enoic acid (PubChem CID 110447093) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is (E)-3-[2-(methylamino)-4-quinolin-2-yl-1,3-thiazol-5-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(methylamino)-4-quinolin-2-yl-1,3-thiazol-5-yl]but-2-enoic acid
PubChem CID110447093
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name(E)-3-[2-(methylamino)-4-quinolin-2-yl-1,3-thiazol-5-yl]but-2-enoic acid
SMILESCNc1nc(-c2ccc3ccccc3n2)c(/C(C)=C/C(=O)O)s1
InChIInChI=1S/C17H15N3O2S/c1-10(9-14(21)22)16-15(20-17(18-2)23-16)13-8-7-11-5-3-4-6-12(11)19-13/h3-9H,1-2H3,(H,18,20)(H,21,22)/b10-9+
InChIKeyAMYKWUXGYPAPLS-MDZDMXLPSA-N
XLogP3.89
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.89
H-Bond Donors ≤ 52
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 (E)-3-[2-(methylamino)-4-quinolin-2-yl-1,3-thiazol-5-yl]but-2-enoic acid?
The IUPAC name of (E)-3-[2-(methylamino)-4-quinolin-2-yl-1,3-thiazol-5-yl]but-2-enoic acid (CID 110447093) is (E)-3-[2-(methylamino)-4-quinolin-2-yl-1,3-thiazol-5-yl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(methylamino)-4-quinolin-2-yl-1,3-thiazol-5-yl]but-2-enoic acid?
The canonical SMILES for (E)-3-[2-(methylamino)-4-quinolin-2-yl-1,3-thiazol-5-yl]but-2-enoic acid is CNc1nc(-c2ccc3ccccc3n2)c(/C(C)=C/C(=O)O)s1.
What is the InChIKey of (E)-3-[2-(methylamino)-4-quinolin-2-yl-1,3-thiazol-5-yl]but-2-enoic acid?
The InChIKey is AMYKWUXGYPAPLS-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-10(9-14(21)22)16-15(20-17(18-2)23-16)13-8-7-11-5-3-4-6-12(11)19-13/h3-9H,1-2H3,(H,18,20)(H,21,22)/b10-9+.
What are the key properties of (E)-3-[2-(methylamino)-4-quinolin-2-yl-1,3-thiazol-5-yl]but-2-enoic acid?
(E)-3-[2-(methylamino)-4-quinolin-2-yl-1,3-thiazol-5-yl]but-2-enoic acid has a molecular weight of 325.39 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(methylamino)-4-quinolin-2-yl-1,3-thiazol-5-yl]but-2-enoic acid is sourced from PubChem (CID 110447093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).