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

C13H21N3O4S — CID 66374539

IUPAC2-[2-[[2-ethoxyethyl(ethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCCOCCN(CC)C(=O)NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C13H21N3O4S/c1-3-16(7-8-20-4-2)13(19)14-6-5-11-15-10(9-21-11)12(17)18/h9H,3-8H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyODEVJZIAWCHEGX-UHFFFAOYSA-N
MW315.40 g/mol
LogP1.45
Rot. Bonds9

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

2-[2-[[2-ethoxyethyl(ethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66374539) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-[2-[[2-ethoxyethyl(ethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[2-ethoxyethyl(ethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66374539
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name2-[2-[[2-ethoxyethyl(ethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCCOCCN(CC)C(=O)NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C13H21N3O4S/c1-3-16(7-8-20-4-2)13(19)14-6-5-11-15-10(9-21-11)12(17)18/h9H,3-8H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyODEVJZIAWCHEGX-UHFFFAOYSA-N
XLogP1.45
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(dipropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373894
2-[2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374854
2-[2-[2-(diethylamino)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373322
2-[2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372953
2-[[bis(2-methoxyethyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380743
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-aminoethyl)-N-(2-ethoxyethyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 81059550
ethyl 4-[2-ethoxyethyl(ethyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116698032
2-[2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 79845199
5-[[[2-ethoxyethyl(ethyl)carbamoyl]amino]methyl]pyridine-2-carboxylic acid
CID 81090834
2-[2-[[cyclopropylmethyl(methyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373922

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-ethoxyethyl(ethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[[2-ethoxyethyl(ethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 66374539) is 2-[2-[[2-ethoxyethyl(ethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[[2-ethoxyethyl(ethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[[2-ethoxyethyl(ethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid is CCOCCN(CC)C(=O)NCCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-[[2-ethoxyethyl(ethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ODEVJZIAWCHEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-3-16(7-8-20-4-2)13(19)14-6-5-11-15-10(9-21-11)12(17)18/h9H,3-8H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 2-[2-[[2-ethoxyethyl(ethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[[2-ethoxyethyl(ethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 315.40 g/mol, XLogP of 1.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-ethoxyethyl(ethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66374539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).