5-[[2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetyl]amino]benzene-1,3-dicarboxylic acid

C15H15N3O5S — CID 110451029

IUPAC5-[[2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetyl]amino]benzene-1,3-dicarboxylic acid
SMILESCC(N)c1nc(CC(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)cs1
InChIInChI=1S/C15H15N3O5S/c1-7(16)13-18-11(6-24-13)5-12(19)17-10-3-8(14(20)21)2-9(4-10)15(22)23/h2-4,6-7H,5,16H2,1H3,(H,17,19)(H,20,21)(H,22,23)
InChIKeyGQDHDIUKRHQVFZ-UHFFFAOYSA-N
MW349.37 g/mol
LogP1.74
Rot. Bonds6

About 5-[[2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetyl]amino]benzene-1,3-dicarboxylic acid

5-[[2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetyl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 110451029) has the molecular formula C15H15N3O5S and a molecular weight of 349.37 g/mol. Its IUPAC name is 5-[[2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetyl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetyl]amino]benzene-1,3-dicarboxylic acid
PubChem CID110451029
Molecular FormulaC15H15N3O5S
Molecular Weight349.37 g/mol
Exact Mass349.07
IUPAC Name5-[[2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetyl]amino]benzene-1,3-dicarboxylic acid
SMILESCC(N)c1nc(CC(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)cs1
InChIInChI=1S/C15H15N3O5S/c1-7(16)13-18-11(6-24-13)5-12(19)17-10-3-8(14(20)21)2-9(4-10)15(22)23/h2-4,6-7H,5,16H2,1H3,(H,17,19)(H,20,21)(H,22,23)
InChIKeyGQDHDIUKRHQVFZ-UHFFFAOYSA-N
XLogP1.74
TPSA142.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 82547688
2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-N-(1H-indazol-5-yl)acetamide
CID 110450636
2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-N-cyclopropylacetamide
CID 82548102
2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetamide
CID 82547702
3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-5-methylsulfonylbenzoic acid
CID 119257897
ethyl 2-[[2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetyl]amino]acetate
CID 82547812
4-[[2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 82547802
2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-N-(2-phenylethyl)acetamide
CID 82547633
3-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]benzoic acid
CID 55120222
2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-N-(4-hydroxycyclohexyl)acetamide
CID 82547666
2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-N-[2-(diethylamino)ethyl]acetamide
CID 82547658
2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 110450958

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetyl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetyl]amino]benzene-1,3-dicarboxylic acid (CID 110451029) is 5-[[2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetyl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetyl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetyl]amino]benzene-1,3-dicarboxylic acid is CC(N)c1nc(CC(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)cs1.
What is the InChIKey of 5-[[2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetyl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is GQDHDIUKRHQVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5S/c1-7(16)13-18-11(6-24-13)5-12(19)17-10-3-8(14(20)21)2-9(4-10)15(22)23/h2-4,6-7H,5,16H2,1H3,(H,17,19)(H,20,21)(H,22,23).
What are the key properties of 5-[[2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetyl]amino]benzene-1,3-dicarboxylic acid?
5-[[2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetyl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 349.37 g/mol, XLogP of 1.74, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetyl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 110451029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).