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

C21H24N4O10S — CID 91354317

IUPAC2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[(1,1-dihydroxy-2-phenylethyl)amino]-2,2-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide
SMILESNc1nc(CC(=O)Nc2c(O)c(O)c(CC(O)(O)NC(O)(O)Cc3ccccc3)c(O)c2O)c(O)s1
InChIInChI=1S/C21H24N4O10S/c22-19-23-11(18(31)36-19)6-12(26)24-13-16(29)14(27)10(15(28)17(13)30)8-21(34,35)25-20(32,33)7-9-4-2-1-3-5-9/h1-5,25,27-35H,6-8H2,(H2,22,23)(H,24,26)
InChIKeyJJOQFTPDXQFBQL-UHFFFAOYSA-N
MW524.51 g/mol
LogP-0.91
Rot. Bonds9

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

2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[(1,1-dihydroxy-2-phenylethyl)amino]-2,2-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide (PubChem CID 91354317) has the molecular formula C21H24N4O10S and a molecular weight of 524.51 g/mol. Its IUPAC name is 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[(1,1-dihydroxy-2-phenylethyl)amino]-2,2-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide.

Molecular Properties

Compound Name2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[(1,1-dihydroxy-2-phenylethyl)amino]-2,2-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide
PubChem CID91354317
Molecular FormulaC21H24N4O10S
Molecular Weight524.51 g/mol
Exact Mass524.12
IUPAC Name2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[(1,1-dihydroxy-2-phenylethyl)amino]-2,2-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide
SMILESNc1nc(CC(=O)Nc2c(O)c(O)c(CC(O)(O)NC(O)(O)Cc3ccccc3)c(O)c2O)c(O)s1
InChIInChI=1S/C21H24N4O10S/c22-19-23-11(18(31)36-19)6-12(26)24-13-16(29)14(27)10(15(28)17(13)30)8-21(34,35)25-20(32,33)7-9-4-2-1-3-5-9/h1-5,25,27-35H,6-8H2,(H2,22,23)(H,24,26)
InChIKeyJJOQFTPDXQFBQL-UHFFFAOYSA-N
XLogP-0.91
TPSA262.11 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500524.51
LogP ≤ 5-0.91
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

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-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[(1,1-dihydroxy-2-phenylethyl)amino]-2,2-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide?
The IUPAC name of 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[(1,1-dihydroxy-2-phenylethyl)amino]-2,2-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide (CID 91354317) is 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[(1,1-dihydroxy-2-phenylethyl)amino]-2,2-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide.
What is the SMILES notation for 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[(1,1-dihydroxy-2-phenylethyl)amino]-2,2-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide?
The canonical SMILES for 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[(1,1-dihydroxy-2-phenylethyl)amino]-2,2-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide is Nc1nc(CC(=O)Nc2c(O)c(O)c(CC(O)(O)NC(O)(O)Cc3ccccc3)c(O)c2O)c(O)s1.
What is the InChIKey of 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[(1,1-dihydroxy-2-phenylethyl)amino]-2,2-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide?
The InChIKey is JJOQFTPDXQFBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O10S/c22-19-23-11(18(31)36-19)6-12(26)24-13-16(29)14(27)10(15(28)17(13)30)8-21(34,35)25-20(32,33)7-9-4-2-1-3-5-9/h1-5,25,27-35H,6-8H2,(H2,22,23)(H,24,26).
What are the key properties of 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[(1,1-dihydroxy-2-phenylethyl)amino]-2,2-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide?
2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[(1,1-dihydroxy-2-phenylethyl)amino]-2,2-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide has a molecular weight of 524.51 g/mol, XLogP of -0.91, 9 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[(1,1-dihydroxy-2-phenylethyl)amino]-2,2-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide is sourced from PubChem (CID 91354317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).