2-[2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid

C13H19N3O3S — CID 66374854

IUPAC2-[2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESC=C(C)CN(CC)C(=O)NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C13H19N3O3S/c1-4-16(7-9(2)3)13(19)14-6-5-11-15-10(8-20-11)12(17)18/h8H,2,4-7H2,1,3H3,(H,14,19)(H,17,18)
InChIKeyUJJNFOHTKSXCJN-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.99
Rot. Bonds7

About 2-[2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid

2-[2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66374854) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66374854
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name2-[2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESC=C(C)CN(CC)C(=O)NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C13H19N3O3S/c1-4-16(7-9(2)3)13(19)14-6-5-11-15-10(8-20-11)12(17)18/h8H,2,4-7H2,1,3H3,(H,14,19)(H,17,18)
InChIKeyUJJNFOHTKSXCJN-UHFFFAOYSA-N
XLogP1.99
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(dipropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373894
2-[2-[[2-ethoxyethyl(ethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374539
2-[2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372953
2-[2-[2-(diethylamino)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373322
2-[2-[[cyclopropylmethyl(methyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373922
2-[2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 79845199
2-[2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373755
2-[2-[(2-ethoxy-2-oxoacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 110461569
2-[2-(heptanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374838
2-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374035
2-[2-[[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373206
2-[2-(3-aminopropanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374025

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 66374854) is 2-[2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid is C=C(C)CN(CC)C(=O)NCCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is UJJNFOHTKSXCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-4-16(7-9(2)3)13(19)14-6-5-11-15-10(8-20-11)12(17)18/h8H,2,4-7H2,1,3H3,(H,14,19)(H,17,18).
What are the key properties of 2-[2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66374854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).