2-[4-[carboxy-(4-thiocyanatophenyl)methyl]-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]-2-(4-thiocyanatophenyl)acetic acid

C26H27N5O5S2 — CID 144552854

IUPAC2-[4-[carboxy-(4-thiocyanatophenyl)methyl]-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]-2-(4-thiocyanatophenyl)acetic acid
SMILESN#CSc1ccc(C(C(=O)O)N2CCN(CC=O)CCN(C(C(=O)O)c3ccc(SC#N)cc3)CC2)cc1
InChIInChI=1S/C26H27N5O5S2/c27-17-37-21-5-1-19(2-6-21)23(25(33)34)30-11-9-29(15-16-32)10-12-31(14-13-30)24(26(35)36)20-3-7-22(8-4-20)38-18-28/h1-8,16,23-24H,9-15H2,(H,33,34)(H,35,36)
InChIKeyZAJONIQSGSSJMV-UHFFFAOYSA-N
MW553.67 g/mol
LogP2.90
Rot. Bonds10

About 2-[4-[carboxy-(4-thiocyanatophenyl)methyl]-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]-2-(4-thiocyanatophenyl)acetic acid

2-[4-[carboxy-(4-thiocyanatophenyl)methyl]-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]-2-(4-thiocyanatophenyl)acetic acid (PubChem CID 144552854) has the molecular formula C26H27N5O5S2 and a molecular weight of 553.67 g/mol. Its IUPAC name is 2-[4-[carboxy-(4-thiocyanatophenyl)methyl]-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]-2-(4-thiocyanatophenyl)acetic acid.

Molecular Properties

Compound Name2-[4-[carboxy-(4-thiocyanatophenyl)methyl]-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]-2-(4-thiocyanatophenyl)acetic acid
PubChem CID144552854
Molecular FormulaC26H27N5O5S2
Molecular Weight553.67 g/mol
Exact Mass553.15
IUPAC Name2-[4-[carboxy-(4-thiocyanatophenyl)methyl]-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]-2-(4-thiocyanatophenyl)acetic acid
SMILESN#CSc1ccc(C(C(=O)O)N2CCN(CC=O)CCN(C(C(=O)O)c3ccc(SC#N)cc3)CC2)cc1
InChIInChI=1S/C26H27N5O5S2/c27-17-37-21-5-1-19(2-6-21)23(25(33)34)30-11-9-29(15-16-32)10-12-31(14-13-30)24(26(35)36)20-3-7-22(8-4-20)38-18-28/h1-8,16,23-24H,9-15H2,(H,33,34)(H,35,36)
InChIKeyZAJONIQSGSSJMV-UHFFFAOYSA-N
XLogP2.90
TPSA148.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.67
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 2-[4-[carboxy-(4-thiocyanatophenyl)methyl]-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]-2-(4-thiocyanatophenyl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-propan-2-yloxyphenyl)-2-(4-prop-2-enylpiperazin-1-yl)acetic acid
CID 46986932
2-(4-fluorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetic acid
CID 82345138
2-(4-ethylpiperazin-1-yl)-2-(4-nitrophenyl)acetic acid
CID 84751162
2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-[4-(hydroxymethyl)phenyl]acetic acid
CID 72895457
(2R)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)acetic acid
CID 97193811
2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)acetic acid
CID 72870320
(2R)-2-(4-cyanophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 7146121
(2S)-2-[4-(2-cyanopropan-2-yl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 97206132
2-(4-acetylpiperazin-1-yl)-2-(4-methylphenyl)acetic acid
CID 84751142
2-[4,7-bis(2-oxoethyl)-1,4,7-triazonan-1-yl]acetaldehyde
CID 20775518
2-amino-2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170576623
(2S)-2-(4-fluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 97135011

Frequently Asked Questions

What is the IUPAC name of 2-[4-[carboxy-(4-thiocyanatophenyl)methyl]-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]-2-(4-thiocyanatophenyl)acetic acid?
The IUPAC name of 2-[4-[carboxy-(4-thiocyanatophenyl)methyl]-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]-2-(4-thiocyanatophenyl)acetic acid (CID 144552854) is 2-[4-[carboxy-(4-thiocyanatophenyl)methyl]-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]-2-(4-thiocyanatophenyl)acetic acid.
What is the SMILES notation for 2-[4-[carboxy-(4-thiocyanatophenyl)methyl]-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]-2-(4-thiocyanatophenyl)acetic acid?
The canonical SMILES for 2-[4-[carboxy-(4-thiocyanatophenyl)methyl]-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]-2-(4-thiocyanatophenyl)acetic acid is N#CSc1ccc(C(C(=O)O)N2CCN(CC=O)CCN(C(C(=O)O)c3ccc(SC#N)cc3)CC2)cc1.
What is the InChIKey of 2-[4-[carboxy-(4-thiocyanatophenyl)methyl]-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]-2-(4-thiocyanatophenyl)acetic acid?
The InChIKey is ZAJONIQSGSSJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O5S2/c27-17-37-21-5-1-19(2-6-21)23(25(33)34)30-11-9-29(15-16-32)10-12-31(14-13-30)24(26(35)36)20-3-7-22(8-4-20)38-18-28/h1-8,16,23-24H,9-15H2,(H,33,34)(H,35,36).
What are the key properties of 2-[4-[carboxy-(4-thiocyanatophenyl)methyl]-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]-2-(4-thiocyanatophenyl)acetic acid?
2-[4-[carboxy-(4-thiocyanatophenyl)methyl]-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]-2-(4-thiocyanatophenyl)acetic acid has a molecular weight of 553.67 g/mol, XLogP of 2.90, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[carboxy-(4-thiocyanatophenyl)methyl]-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]-2-(4-thiocyanatophenyl)acetic acid is sourced from PubChem (CID 144552854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).