2-[1-(1,3-thiazol-4-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid

C11H12N4O3S2 — CID 66375119

IUPAC2-[1-(1,3-thiazol-4-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)NCc1cscn1)c1nc(C(=O)O)cs1
InChIInChI=1S/C11H12N4O3S2/c1-6(9-15-8(4-20-9)10(16)17)14-11(18)12-2-7-3-19-5-13-7/h3-6H,2H2,1H3,(H,16,17)(H2,12,14,18)
InChIKeyGEPRYLGMRNNNID-UHFFFAOYSA-N
MW312.38 g/mol
LogP1.86
Rot. Bonds5

About 2-[1-(1,3-thiazol-4-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid

2-[1-(1,3-thiazol-4-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66375119) has the molecular formula C11H12N4O3S2 and a molecular weight of 312.38 g/mol. Its IUPAC name is 2-[1-(1,3-thiazol-4-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(1,3-thiazol-4-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66375119
Molecular FormulaC11H12N4O3S2
Molecular Weight312.38 g/mol
Exact Mass312.04
IUPAC Name2-[1-(1,3-thiazol-4-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)NCc1cscn1)c1nc(C(=O)O)cs1
InChIInChI=1S/C11H12N4O3S2/c1-6(9-15-8(4-20-9)10(16)17)14-11(18)12-2-7-3-19-5-13-7/h3-6H,2H2,1H3,(H,16,17)(H2,12,14,18)
InChIKeyGEPRYLGMRNNNID-UHFFFAOYSA-N
XLogP1.86
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 51.86
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-[(1,3-thiazol-4-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379989
2-[1-(prop-2-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373884
2-[1-(2-cyclopropylethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372441
1-butan-2-yl-3-(1,3-thiazol-4-ylmethyl)urea
CID 49483238
2-[1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 106283231
2-[1-(pent-4-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 114264989
2-[1-(3-ethoxypropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372944
2-[1-(hexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372431
2-[1-[3-(cyclopropylamino)propylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374308
2-[1-(cycloheptylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373521
2-[1-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374683

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-thiazol-4-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-(1,3-thiazol-4-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid (CID 66375119) is 2-[1-(1,3-thiazol-4-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-(1,3-thiazol-4-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-(1,3-thiazol-4-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid is CC(NC(=O)NCc1cscn1)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-(1,3-thiazol-4-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is GEPRYLGMRNNNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S2/c1-6(9-15-8(4-20-9)10(16)17)14-11(18)12-2-7-3-19-5-13-7/h3-6H,2H2,1H3,(H,16,17)(H2,12,14,18).
What are the key properties of 2-[1-(1,3-thiazol-4-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-(1,3-thiazol-4-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 312.38 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-thiazol-4-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66375119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).