2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]cyclobutyl]acetic acid

C13H16N2O3S — CID 79845296

IUPAC2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]cyclobutyl]acetic acid
SMILESCc1nc(C=CC(=O)NC2(CC(=O)O)CCC2)cs1
InChIInChI=1S/C13H16N2O3S/c1-9-14-10(8-19-9)3-4-11(16)15-13(5-2-6-13)7-12(17)18/h3-4,8H,2,5-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyLFGBNGBWFXXJBY-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.98
Rot. Bonds5

About 2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]cyclobutyl]acetic acid

2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]cyclobutyl]acetic acid (PubChem CID 79845296) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]cyclobutyl]acetic acid
PubChem CID79845296
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]cyclobutyl]acetic acid
SMILESCc1nc(C=CC(=O)NC2(CC(=O)O)CCC2)cs1
InChIInChI=1S/C13H16N2O3S/c1-9-14-10(8-19-9)3-4-11(16)15-13(5-2-6-13)7-12(17)18/h3-4,8H,2,5-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyLFGBNGBWFXXJBY-UHFFFAOYSA-N
XLogP1.98
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(E)-N-[1-(hydroxymethyl)cyclopropyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 115877565
2-[1-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]cyclobutyl]acetic acid
CID 79848391
4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]oxane-4-carboxylic acid
CID 115291414
(E)-N-hydroxy-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 131237074
2-[1-[3-(4-methylphenyl)prop-2-enoylamino]cyclopentyl]acetic acid
CID 77058445
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-propan-2-ylprop-2-enamide
CID 47140362
(E)-N-[(4-hydroxyoxan-4-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 79039607
N-[(3-methyloxetan-3-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 78957051
N-[(3-hydroxythiolan-3-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 111597339
5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pentanoic acid
CID 77016475

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]cyclobutyl]acetic acid (CID 79845296) is 2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]cyclobutyl]acetic acid is Cc1nc(C=CC(=O)NC2(CC(=O)O)CCC2)cs1.
What is the InChIKey of 2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]cyclobutyl]acetic acid?
The InChIKey is LFGBNGBWFXXJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-9-14-10(8-19-9)3-4-11(16)15-13(5-2-6-13)7-12(17)18/h3-4,8H,2,5-7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]cyclobutyl]acetic acid?
2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]cyclobutyl]acetic acid has a molecular weight of 280.35 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]cyclobutyl]acetic acid is sourced from PubChem (CID 79845296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).