2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide

C23H28N4O12S — CID 90696494

IUPAC2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide
SMILESCOC(CNC(O)(O)Cc1c(O)c(O)c(NC(=O)Cc2csc(N)n2)c(O)c1O)c1c(C)c(O)c(O)c(O)c1O
InChIInChI=1S/C23H28N4O12S/c1-7-12(17(32)21(36)20(35)14(7)29)10(39-2)5-25-23(37,38)4-9-15(30)18(33)13(19(34)16(9)31)27-11(28)3-8-6-40-22(24)26-8/h6,10,25,29-38H,3-5H2,1-2H3,(H2,24,26)(H,27,28)
InChIKeyWJJYRBRJMNWTRE-UHFFFAOYSA-N
MW584.56 g/mol
LogP0.02
Rot. Bonds10

About 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide

2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide (PubChem CID 90696494) has the molecular formula C23H28N4O12S and a molecular weight of 584.56 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide
PubChem CID90696494
Molecular FormulaC23H28N4O12S
Molecular Weight584.56 g/mol
Exact Mass584.14
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide
SMILESCOC(CNC(O)(O)Cc1c(O)c(O)c(NC(=O)Cc2csc(N)n2)c(O)c1O)c1c(C)c(O)c(O)c(O)c1O
InChIInChI=1S/C23H28N4O12S/c1-7-12(17(32)21(36)20(35)14(7)29)10(39-2)5-25-23(37,38)4-9-15(30)18(33)13(19(34)16(9)31)27-11(28)3-8-6-40-22(24)26-8/h6,10,25,29-38H,3-5H2,1-2H3,(H2,24,26)(H,27,28)
InChIKeyWJJYRBRJMNWTRE-UHFFFAOYSA-N
XLogP0.02
TPSA291.57 Ų
H-Bond Donors13
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500584.56
LogP ≤ 50.02
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1016

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-[2,2-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide (CID 90696494) is 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide is COC(CNC(O)(O)Cc1c(O)c(O)c(NC(=O)Cc2csc(N)n2)c(O)c1O)c1c(C)c(O)c(O)c(O)c1O.
What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide?
The InChIKey is WJJYRBRJMNWTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O12S/c1-7-12(17(32)21(36)20(35)14(7)29)10(39-2)5-25-23(37,38)4-9-15(30)18(33)13(19(34)16(9)31)27-11(28)3-8-6-40-22(24)26-8/h6,10,25,29-38H,3-5H2,1-2H3,(H2,24,26)(H,27,28).
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide?
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide has a molecular weight of 584.56 g/mol, XLogP of 0.02, 10 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide is sourced from PubChem (CID 90696494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).