(E)-but-2-enedioic acid;5-methyl-2-(1,2,3,6-tetrahydropyridin-5-yl)-1,3-thiazole

C13H16N2O4S — CID 162304975

IUPAC(E)-but-2-enedioic acid;5-methyl-2-(1,2,3,6-tetrahydropyridin-5-yl)-1,3-thiazole
SMILESCc1cnc(C2=CCCNC2)s1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C9H12N2S.C4H4O4/c1-7-5-11-9(12-7)8-3-2-4-10-6-8;5-3(6)1-2-4(7)8/h3,5,10H,2,4,6H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyUBBFHWOAZLBRGL-WLHGVMLRSA-N
MW296.35 g/mol
LogP1.54
Rot. Bonds3

About (E)-but-2-enedioic acid;5-methyl-2-(1,2,3,6-tetrahydropyridin-5-yl)-1,3-thiazole

(E)-but-2-enedioic acid;5-methyl-2-(1,2,3,6-tetrahydropyridin-5-yl)-1,3-thiazole (PubChem CID 162304975) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;5-methyl-2-(1,2,3,6-tetrahydropyridin-5-yl)-1,3-thiazole.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;5-methyl-2-(1,2,3,6-tetrahydropyridin-5-yl)-1,3-thiazole
PubChem CID162304975
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name(E)-but-2-enedioic acid;5-methyl-2-(1,2,3,6-tetrahydropyridin-5-yl)-1,3-thiazole
SMILESCc1cnc(C2=CCCNC2)s1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C9H12N2S.C4H4O4/c1-7-5-11-9(12-7)8-3-2-4-10-6-8;5-3(6)1-2-4(7)8/h3,5,10H,2,4,6H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyUBBFHWOAZLBRGL-WLHGVMLRSA-N
XLogP1.54
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.54
H-Bond Donors ≤ 53
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)-but-2-enedioic acid;5-methyl-2-(1,2,3,6-tetrahydropyridin-5-yl)-1,3-thiazole?
The IUPAC name of (E)-but-2-enedioic acid;5-methyl-2-(1,2,3,6-tetrahydropyridin-5-yl)-1,3-thiazole (CID 162304975) is (E)-but-2-enedioic acid;5-methyl-2-(1,2,3,6-tetrahydropyridin-5-yl)-1,3-thiazole.
What is the SMILES notation for (E)-but-2-enedioic acid;5-methyl-2-(1,2,3,6-tetrahydropyridin-5-yl)-1,3-thiazole?
The canonical SMILES for (E)-but-2-enedioic acid;5-methyl-2-(1,2,3,6-tetrahydropyridin-5-yl)-1,3-thiazole is Cc1cnc(C2=CCCNC2)s1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;5-methyl-2-(1,2,3,6-tetrahydropyridin-5-yl)-1,3-thiazole?
The InChIKey is UBBFHWOAZLBRGL-WLHGVMLRSA-N. The full InChI is InChI=1S/C9H12N2S.C4H4O4/c1-7-5-11-9(12-7)8-3-2-4-10-6-8;5-3(6)1-2-4(7)8/h3,5,10H,2,4,6H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;5-methyl-2-(1,2,3,6-tetrahydropyridin-5-yl)-1,3-thiazole?
(E)-but-2-enedioic acid;5-methyl-2-(1,2,3,6-tetrahydropyridin-5-yl)-1,3-thiazole has a molecular weight of 296.35 g/mol, XLogP of 1.54, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;5-methyl-2-(1,2,3,6-tetrahydropyridin-5-yl)-1,3-thiazole is sourced from PubChem (CID 162304975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).