2-[1-(2-imidazol-1-ylethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid

C12H15N5O3S — CID 66374694

IUPAC2-[1-(2-imidazol-1-ylethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)NCCn1ccnc1)c1nc(C(=O)O)cs1
InChIInChI=1S/C12H15N5O3S/c1-8(10-16-9(6-21-10)11(18)19)15-12(20)14-3-5-17-4-2-13-7-17/h2,4,6-8H,3,5H2,1H3,(H,18,19)(H2,14,15,20)
InChIKeyAQXJBEGRPBHBBR-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.10
Rot. Bonds6

About 2-[1-(2-imidazol-1-ylethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid

2-[1-(2-imidazol-1-ylethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66374694) has the molecular formula C12H15N5O3S and a molecular weight of 309.35 g/mol. Its IUPAC name is 2-[1-(2-imidazol-1-ylethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(2-imidazol-1-ylethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66374694
Molecular FormulaC12H15N5O3S
Molecular Weight309.35 g/mol
Exact Mass309.09
IUPAC Name2-[1-(2-imidazol-1-ylethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)NCCn1ccnc1)c1nc(C(=O)O)cs1
InChIInChI=1S/C12H15N5O3S/c1-8(10-16-9(6-21-10)11(18)19)15-12(20)14-3-5-17-4-2-13-7-17/h2,4,6-8H,3,5H2,1H3,(H,18,19)(H2,14,15,20)
InChIKeyAQXJBEGRPBHBBR-UHFFFAOYSA-N
XLogP1.10
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[(1-methylimidazol-2-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373388
2-[1-(pent-4-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 114264989
2-[1-(2-cyclopropylethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372441
2-[1-(3-ethoxypropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372944
2-[1-(prop-2-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373884
2-[1-[3-(cyclopropylamino)propylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374308
2-[1-(1,3-thiazol-4-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375119
2-[1-[3-(triazol-1-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66380996
2-[1-[3-(ethylamino)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379246
1-(2-imidazol-1-ylethyl)-3-methylurea
CID 58988197
2-[1-(hexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372431
2-[1-(prop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379617

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-imidazol-1-ylethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-(2-imidazol-1-ylethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid (CID 66374694) is 2-[1-(2-imidazol-1-ylethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-(2-imidazol-1-ylethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-(2-imidazol-1-ylethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid is CC(NC(=O)NCCn1ccnc1)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-(2-imidazol-1-ylethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is AQXJBEGRPBHBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S/c1-8(10-16-9(6-21-10)11(18)19)15-12(20)14-3-5-17-4-2-13-7-17/h2,4,6-8H,3,5H2,1H3,(H,18,19)(H2,14,15,20).
What are the key properties of 2-[1-(2-imidazol-1-ylethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-(2-imidazol-1-ylethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 309.35 g/mol, XLogP of 1.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-imidazol-1-ylethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66374694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).