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

C12H13N3O3S2 — CID 66373008

IUPAC2-[2-(thiophen-3-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(NCCc1nc(C(=O)O)cs1)NCc1ccsc1
InChIInChI=1S/C12H13N3O3S2/c16-11(17)9-7-20-10(15-9)1-3-13-12(18)14-5-8-2-4-19-6-8/h2,4,6-7H,1,3,5H2,(H,16,17)(H2,13,14,18)
InChIKeyLFVRHBAHOBYQQJ-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.94
Rot. Bonds6

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

2-[2-(thiophen-3-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66373008) has the molecular formula C12H13N3O3S2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 2-[2-(thiophen-3-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(thiophen-3-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66373008
Molecular FormulaC12H13N3O3S2
Molecular Weight311.39 g/mol
Exact Mass311.04
IUPAC Name2-[2-(thiophen-3-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(NCCc1nc(C(=O)O)cs1)NCc1ccsc1
InChIInChI=1S/C12H13N3O3S2/c16-11(17)9-7-20-10(15-9)1-3-13-12(18)14-5-8-2-4-19-6-8/h2,4,6-7H,1,3,5H2,(H,16,17)(H2,13,14,18)
InChIKeyLFVRHBAHOBYQQJ-UHFFFAOYSA-N
XLogP1.94
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2-thiophen-3-ylethylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 81090537
2-(2-aminoethyl)-N-(thiophen-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 66389365
5-[(thiophen-3-ylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 81095921
2-[2-[(5-methylthiophen-2-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374533
2-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375498
2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381322
2-[[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381125
2-[(propylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380294
3-(thiophen-3-ylmethylcarbamoylamino)propanoic acid
CID 63244721
1-benzyl-3-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]urea
CID 127048003
2-(2-aminoethyl)-N-(2-thiophen-3-ylethyl)-1,3-thiazole-4-carboxamide
CID 66389914
2-[2-[2-(diethylamino)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373322

Frequently Asked Questions

What is the IUPAC name of 2-[2-(thiophen-3-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-(thiophen-3-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid (CID 66373008) is 2-[2-(thiophen-3-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(thiophen-3-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(thiophen-3-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid is O=C(NCCc1nc(C(=O)O)cs1)NCc1ccsc1.
What is the InChIKey of 2-[2-(thiophen-3-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is LFVRHBAHOBYQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S2/c16-11(17)9-7-20-10(15-9)1-3-13-12(18)14-5-8-2-4-19-6-8/h2,4,6-7H,1,3,5H2,(H,16,17)(H2,13,14,18).
What are the key properties of 2-[2-(thiophen-3-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-(thiophen-3-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 311.39 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(thiophen-3-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66373008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).