5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid

C13H11N3O3S — CID 76986589

IUPAC5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid
SMILESCc1nc(C=CC(=O)Nc2cncc(C(=O)O)c2)cs1
InChIInChI=1S/C13H11N3O3S/c1-8-15-10(7-20-8)2-3-12(17)16-11-4-9(13(18)19)5-14-6-11/h2-7H,1H3,(H,16,17)(H,18,19)
InChIKeyXTRBQXUQUIXBGA-UHFFFAOYSA-N
MW289.32 g/mol
LogP2.20
Rot. Bonds4

About 5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid

5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid (PubChem CID 76986589) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is 5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid
PubChem CID76986589
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Name5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid
SMILESCc1nc(C=CC(=O)Nc2cncc(C(=O)O)c2)cs1
InChIInChI=1S/C13H11N3O3S/c1-8-15-10(7-20-8)2-3-12(17)16-11-4-9(13(18)19)5-14-6-11/h2-7H,1H3,(H,16,17)(H,18,19)
InChIKeyXTRBQXUQUIXBGA-UHFFFAOYSA-N
XLogP2.20
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 52.20
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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Related Compounds

(E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 25470231
2-hydroxy-5-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 43170101
2-hydroxy-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 43358317
2-fluoro-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 103791446
(E)-N-hydroxy-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 131237074
5-[[(2E,4E)-hexa-2,4-dienoyl]amino]pyridine-3-carboxylic acid
CID 55164654
(E)-N-(3-methoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 17423420
5-chloro-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 43358258
(E)-N-(5-methyl-1H-pyrazol-3-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 63819721
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide
CID 78837842
5-[4-(dimethylamino)but-2-enoylamino]pyridine-3-carboxylic acid
CID 138491249
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-propan-2-ylprop-2-enamide
CID 47140362

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid?
The IUPAC name of 5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid (CID 76986589) is 5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid is Cc1nc(C=CC(=O)Nc2cncc(C(=O)O)c2)cs1.
What is the InChIKey of 5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid?
The InChIKey is XTRBQXUQUIXBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c1-8-15-10(7-20-8)2-3-12(17)16-11-4-9(13(18)19)5-14-6-11/h2-7H,1H3,(H,16,17)(H,18,19).
What are the key properties of 5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid?
5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid has a molecular weight of 289.32 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 76986589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).