4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]oxane-4-carboxylic acid

C13H16N2O4S — CID 115291414

IUPAC4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]oxane-4-carboxylic acid
SMILESCc1nc(/C=C/C(=O)NC2(C(=O)O)CCOCC2)cs1
InChIInChI=1S/C13H16N2O4S/c1-9-14-10(8-20-9)2-3-11(16)15-13(12(17)18)4-6-19-7-5-13/h2-3,8H,4-7H2,1H3,(H,15,16)(H,17,18)/b3-2+
InChIKeyHBGGVAILUAKITO-NSCUHMNNSA-N
MW296.35 g/mol
LogP1.21
Rot. Bonds4

About 4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]oxane-4-carboxylic acid

4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]oxane-4-carboxylic acid (PubChem CID 115291414) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]oxane-4-carboxylic acid
PubChem CID115291414
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]oxane-4-carboxylic acid
SMILESCc1nc(/C=C/C(=O)NC2(C(=O)O)CCOCC2)cs1
InChIInChI=1S/C13H16N2O4S/c1-9-14-10(8-20-9)2-3-11(16)15-13(12(17)18)4-6-19-7-5-13/h2-3,8H,4-7H2,1H3,(H,15,16)(H,17,18)/b3-2+
InChIKeyHBGGVAILUAKITO-NSCUHMNNSA-N
XLogP1.21
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]oxane-4-carboxylic acid with MolForge

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Related Compounds

(E)-N-[(4-hydroxyoxan-4-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 79039607
(E)-N-[1-(hydroxymethyl)cyclopropyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 115877565
(E)-N-[1-(hydroxymethyl)cyclopentyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 62519485
N-[1-(hydroxymethyl)cyclopentyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 76945820
2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]cyclobutyl]acetic acid
CID 79845296
(E)-N-hydroxy-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 131237074
3-methyl-4-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]oxolane-3-carboxylic acid
CID 77120002
N-[(3-methyloxetan-3-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 78957051
4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]oxane-4-carboxylic acid
CID 115291461
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-propan-2-ylprop-2-enamide
CID 47140362
methyl 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 57148702
(E)-N-[(2R)-3-methyl-2-morpholin-4-ylbutyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 94178944

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]oxane-4-carboxylic acid (CID 115291414) is 4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]oxane-4-carboxylic acid is Cc1nc(/C=C/C(=O)NC2(C(=O)O)CCOCC2)cs1.
What is the InChIKey of 4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]oxane-4-carboxylic acid?
The InChIKey is HBGGVAILUAKITO-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-9-14-10(8-20-9)2-3-11(16)15-13(12(17)18)4-6-19-7-5-13/h2-3,8H,4-7H2,1H3,(H,15,16)(H,17,18)/b3-2+.
What are the key properties of 4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]oxane-4-carboxylic acid?
4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]oxane-4-carboxylic acid has a molecular weight of 296.35 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]oxane-4-carboxylic acid is sourced from PubChem (CID 115291414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).