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

C12H16N2O3S — CID 77016475

IUPAC5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pentanoic acid
SMILESCc1nc(C=CC(=O)NCCCCC(=O)O)cs1
InChIInChI=1S/C12H16N2O3S/c1-9-14-10(8-18-9)5-6-11(15)13-7-3-2-4-12(16)17/h5-6,8H,2-4,7H2,1H3,(H,13,15)(H,16,17)
InChIKeyFPTBUGNKEDHALO-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.84
Rot. Bonds7

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

5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pentanoic acid (PubChem CID 77016475) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pentanoic acid.

Molecular Properties

Compound Name5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pentanoic acid
PubChem CID77016475
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pentanoic acid
SMILESCc1nc(C=CC(=O)NCCCCC(=O)O)cs1
InChIInChI=1S/C12H16N2O3S/c1-9-14-10(8-18-9)5-6-11(15)13-7-3-2-4-12(16)17/h5-6,8H,2-4,7H2,1H3,(H,13,15)(H,16,17)
InChIKeyFPTBUGNKEDHALO-UHFFFAOYSA-N
XLogP1.84
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(5-hydroxypentyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 107319083
5-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pentanoic acid
CID 76931596
5-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 65199563
(E)-N-[(2R)-2-hydroxypropyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 83058567
(E)-N-hydroxy-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 131237074
7-[(2-methyl-1,3-thiazole-4-carbonyl)amino]heptanoic acid
CID 65199802
(E)-N-(2-ethylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 115612896
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 47142635
5-methyl-3-[[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]methyl]hexanoic acid
CID 77071057
1-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107496776
(E)-N-(cyclopentylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 39210473
3-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
CID 60830572

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pentanoic acid?
The IUPAC name of 5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pentanoic acid (CID 77016475) is 5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pentanoic acid.
What is the SMILES notation for 5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pentanoic acid?
The canonical SMILES for 5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pentanoic acid is Cc1nc(C=CC(=O)NCCCCC(=O)O)cs1.
What is the InChIKey of 5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pentanoic acid?
The InChIKey is FPTBUGNKEDHALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-9-14-10(8-18-9)5-6-11(15)13-7-3-2-4-12(16)17/h5-6,8H,2-4,7H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pentanoic acid?
5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pentanoic acid has a molecular weight of 268.34 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pentanoic acid is sourced from PubChem (CID 77016475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).