(E)-3-(4-pyridin-2-yl-2-pyridin-4-yl-1,3-thiazol-5-yl)but-2-enoic acid

C17H13N3O2S — CID 110447015

IUPAC(E)-3-(4-pyridin-2-yl-2-pyridin-4-yl-1,3-thiazol-5-yl)but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1sc(-c2ccncc2)nc1-c1ccccn1
InChIInChI=1S/C17H13N3O2S/c1-11(10-14(21)22)16-15(13-4-2-3-7-19-13)20-17(23-16)12-5-8-18-9-6-12/h2-10H,1H3,(H,21,22)/b11-10+
InChIKeyFBFWQCUCRVKBGH-ZHACJKMWSA-N
MW323.38 g/mol
LogP3.76
Rot. Bonds4

About (E)-3-(4-pyridin-2-yl-2-pyridin-4-yl-1,3-thiazol-5-yl)but-2-enoic acid

(E)-3-(4-pyridin-2-yl-2-pyridin-4-yl-1,3-thiazol-5-yl)but-2-enoic acid (PubChem CID 110447015) has the molecular formula C17H13N3O2S and a molecular weight of 323.38 g/mol. Its IUPAC name is (E)-3-(4-pyridin-2-yl-2-pyridin-4-yl-1,3-thiazol-5-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-pyridin-2-yl-2-pyridin-4-yl-1,3-thiazol-5-yl)but-2-enoic acid
PubChem CID110447015
Molecular FormulaC17H13N3O2S
Molecular Weight323.38 g/mol
Exact Mass323.07
IUPAC Name(E)-3-(4-pyridin-2-yl-2-pyridin-4-yl-1,3-thiazol-5-yl)but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1sc(-c2ccncc2)nc1-c1ccccn1
InChIInChI=1S/C17H13N3O2S/c1-11(10-14(21)22)16-15(13-4-2-3-7-19-13)20-17(23-16)12-5-8-18-9-6-12/h2-10H,1H3,(H,21,22)/b11-10+
InChIKeyFBFWQCUCRVKBGH-ZHACJKMWSA-N
XLogP3.76
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(4-pyridin-2-yl-2-pyridin-4-yl-1,3-thiazol-5-yl)but-2-enoic acid with MolForge

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Related Compounds

2-(4-methylphenyl)-4-pyridin-2-yl-1,3-thiazole-5-carboxylic acid
CID 82227040
2,4-dipyridin-2-yl-1,3-thiazole-5-carboxylic acid
CID 82227069
(E)-3-(3-pyridin-2-ylphenyl)but-2-enoic acid
CID 82544253
5-acetyl-2-pyridin-2-yl-1,3-thiazole-4-carboxylic acid
CID 106696187
1-[4-(4-methylphenyl)-2-pyridin-4-yl-1,3-thiazol-5-yl]ethanone
CID 82541304
1-[4-(4-hydroxyphenyl)-2-pyridin-4-yl-1,3-thiazol-5-yl]ethanone
CID 82541265
4-(5-acetyl-2-pyridin-4-yl-1,3-thiazol-4-yl)benzoic acid
CID 110447711
1-(4-tert-butyl-2-pyridin-4-yl-1,3-thiazol-5-yl)ethanone
CID 82438655
1-(2-pyridin-4-yl-4-pyrimidin-5-yl-1,3-thiazol-5-yl)ethanone
CID 82541342
4-(4-aminophenyl)-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid
CID 82227073
1-[4-(3-methylphenyl)-2-pyridin-4-yl-1,3-thiazol-5-yl]ethanone
CID 82541280
4-methyl-2-pyridin-4-yl-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 75490366

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-pyridin-2-yl-2-pyridin-4-yl-1,3-thiazol-5-yl)but-2-enoic acid?
The IUPAC name of (E)-3-(4-pyridin-2-yl-2-pyridin-4-yl-1,3-thiazol-5-yl)but-2-enoic acid (CID 110447015) is (E)-3-(4-pyridin-2-yl-2-pyridin-4-yl-1,3-thiazol-5-yl)but-2-enoic acid.
What is the SMILES notation for (E)-3-(4-pyridin-2-yl-2-pyridin-4-yl-1,3-thiazol-5-yl)but-2-enoic acid?
The canonical SMILES for (E)-3-(4-pyridin-2-yl-2-pyridin-4-yl-1,3-thiazol-5-yl)but-2-enoic acid is C/C(=C\C(=O)O)c1sc(-c2ccncc2)nc1-c1ccccn1.
What is the InChIKey of (E)-3-(4-pyridin-2-yl-2-pyridin-4-yl-1,3-thiazol-5-yl)but-2-enoic acid?
The InChIKey is FBFWQCUCRVKBGH-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H13N3O2S/c1-11(10-14(21)22)16-15(13-4-2-3-7-19-13)20-17(23-16)12-5-8-18-9-6-12/h2-10H,1H3,(H,21,22)/b11-10+.
What are the key properties of (E)-3-(4-pyridin-2-yl-2-pyridin-4-yl-1,3-thiazol-5-yl)but-2-enoic acid?
(E)-3-(4-pyridin-2-yl-2-pyridin-4-yl-1,3-thiazol-5-yl)but-2-enoic acid has a molecular weight of 323.38 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-pyridin-2-yl-2-pyridin-4-yl-1,3-thiazol-5-yl)but-2-enoic acid is sourced from PubChem (CID 110447015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).