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

C12H14N4O3S2 — CID 66373012

IUPAC2-[2-[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)NCCc1nc(C(=O)O)cs1)c1nccs1
InChIInChI=1S/C12H14N4O3S2/c1-7(10-13-4-5-20-10)15-12(19)14-3-2-9-16-8(6-21-9)11(17)18/h4-7H,2-3H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyOKJSQPHBWZVVOD-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.90
Rot. Bonds6

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

2-[2-[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66373012) has the molecular formula C12H14N4O3S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-[2-[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66373012
Molecular FormulaC12H14N4O3S2
Molecular Weight326.40 g/mol
Exact Mass326.05
IUPAC Name2-[2-[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)NCCc1nc(C(=O)O)cs1)c1nccs1
InChIInChI=1S/C12H14N4O3S2/c1-7(10-13-4-5-20-10)15-12(19)14-3-2-9-16-8(6-21-9)11(17)18/h4-7H,2-3H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyOKJSQPHBWZVVOD-UHFFFAOYSA-N
XLogP1.90
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(3-methylbutan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372749
2-[2-(5-methylhexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372628
2-[(1-phenylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379173
2-[(1-thiophen-2-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381318
4,4-dimethyl-2-[[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]pentanoic acid
CID 107474465
2-[1-(2-cyclopropylethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372441
2-[1-(pent-4-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 114264989
2-hydroxy-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
CID 130693463
2-[2-(2-methylpropoxycarbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373321
2-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374035
2-[2-[2-(diethylamino)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373322
2-[1-(1,3-thiazol-4-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375119

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 66373012) is 2-[2-[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid is CC(NC(=O)NCCc1nc(C(=O)O)cs1)c1nccs1.
What is the InChIKey of 2-[2-[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is OKJSQPHBWZVVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S2/c1-7(10-13-4-5-20-10)15-12(19)14-3-2-9-16-8(6-21-9)11(17)18/h4-7H,2-3H2,1H3,(H,17,18)(H2,14,15,19).
What are the key properties of 2-[2-[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 326.40 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66373012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).