2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[(1,1-dihydroxy-2-phenylethyl)amino]-1,1-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide

C21H24N4O11S — CID 90696893

IUPAC2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[(1,1-dihydroxy-2-phenylethyl)amino]-1,1-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide
SMILESNc1nc(C(O)(O)C(=O)Nc2c(O)c(O)c(C(O)(O)CNC(O)(O)Cc3ccccc3)c(O)c2O)cs1
InChIInChI=1S/C21H24N4O11S/c22-18-24-10(7-37-18)21(35,36)17(30)25-12-15(28)13(26)11(14(27)16(12)29)19(31,32)8-23-20(33,34)6-9-4-2-1-3-5-9/h1-5,7,23,26-29,31-36H,6,8H2,(H2,22,24)(H,25,30)
InChIKeyMDWNOJJUCHSJLE-UHFFFAOYSA-N
MW540.51 g/mol
LogP-2.07
Rot. Bonds9

About 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[(1,1-dihydroxy-2-phenylethyl)amino]-1,1-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide

2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[(1,1-dihydroxy-2-phenylethyl)amino]-1,1-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide (PubChem CID 90696893) has the molecular formula C21H24N4O11S and a molecular weight of 540.51 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[(1,1-dihydroxy-2-phenylethyl)amino]-1,1-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[(1,1-dihydroxy-2-phenylethyl)amino]-1,1-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide
PubChem CID90696893
Molecular FormulaC21H24N4O11S
Molecular Weight540.51 g/mol
Exact Mass540.12
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[(1,1-dihydroxy-2-phenylethyl)amino]-1,1-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide
SMILESNc1nc(C(O)(O)C(=O)Nc2c(O)c(O)c(C(O)(O)CNC(O)(O)Cc3ccccc3)c(O)c2O)cs1
InChIInChI=1S/C21H24N4O11S/c22-18-24-10(7-37-18)21(35,36)17(30)25-12-15(28)13(26)11(14(27)16(12)29)19(31,32)8-23-20(33,34)6-9-4-2-1-3-5-9/h1-5,7,23,26-29,31-36H,6,8H2,(H2,22,24)(H,25,30)
InChIKeyMDWNOJJUCHSJLE-UHFFFAOYSA-N
XLogP-2.07
TPSA282.34 Ų
H-Bond Donors13
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500540.51
LogP ≤ 5-2.07
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[(1,1-dihydroxy-2-phenylethyl)amino]-1,1-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[(1,1-dihydroxy-2-phenylethyl)amino]-1,1-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide (CID 90696893) is 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[(1,1-dihydroxy-2-phenylethyl)amino]-1,1-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[(1,1-dihydroxy-2-phenylethyl)amino]-1,1-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[(1,1-dihydroxy-2-phenylethyl)amino]-1,1-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide is Nc1nc(C(O)(O)C(=O)Nc2c(O)c(O)c(C(O)(O)CNC(O)(O)Cc3ccccc3)c(O)c2O)cs1.
What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[(1,1-dihydroxy-2-phenylethyl)amino]-1,1-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide?
The InChIKey is MDWNOJJUCHSJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O11S/c22-18-24-10(7-37-18)21(35,36)17(30)25-12-15(28)13(26)11(14(27)16(12)29)19(31,32)8-23-20(33,34)6-9-4-2-1-3-5-9/h1-5,7,23,26-29,31-36H,6,8H2,(H2,22,24)(H,25,30).
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[(1,1-dihydroxy-2-phenylethyl)amino]-1,1-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide?
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[(1,1-dihydroxy-2-phenylethyl)amino]-1,1-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide has a molecular weight of 540.51 g/mol, XLogP of -2.07, 9 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[(1,1-dihydroxy-2-phenylethyl)amino]-1,1-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide is sourced from PubChem (CID 90696893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).