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

C23H28N4O8S — CID 90716740

IUPAC2-(2-amino-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[4-[2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide
SMILESCOC(CNCCc1ccc(NC(=O)C(O)(O)c2csc(N)n2)cc1)c1c(C)c(O)c(O)c(O)c1O
InChIInChI=1S/C23H28N4O8S/c1-11-16(18(29)20(31)19(30)17(11)28)14(35-2)9-25-8-7-12-3-5-13(6-4-12)26-21(32)23(33,34)15-10-36-22(24)27-15/h3-6,10,14,25,28-31,33-34H,7-9H2,1-2H3,(H2,24,27)(H,26,32)
InChIKeyTXULTPIFMFYQFA-UHFFFAOYSA-N
MW520.56 g/mol
LogP1.15
Rot. Bonds10

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

2-(2-amino-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[4-[2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide (PubChem CID 90716740) has the molecular formula C23H28N4O8S and a molecular weight of 520.56 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[4-[2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[4-[2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide
PubChem CID90716740
Molecular FormulaC23H28N4O8S
Molecular Weight520.56 g/mol
Exact Mass520.16
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[4-[2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide
SMILESCOC(CNCCc1ccc(NC(=O)C(O)(O)c2csc(N)n2)cc1)c1c(C)c(O)c(O)c(O)c1O
InChIInChI=1S/C23H28N4O8S/c1-11-16(18(29)20(31)19(30)17(11)28)14(35-2)9-25-8-7-12-3-5-13(6-4-12)26-21(32)23(33,34)15-10-36-22(24)27-15/h3-6,10,14,25,28-31,33-34H,7-9H2,1-2H3,(H2,24,27)(H,26,32)
InChIKeyTXULTPIFMFYQFA-UHFFFAOYSA-N
XLogP1.15
TPSA210.65 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 51.15
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[4-[2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[4-[2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide (CID 90716740) is 2-(2-amino-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[4-[2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[4-[2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[4-[2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide is COC(CNCCc1ccc(NC(=O)C(O)(O)c2csc(N)n2)cc1)c1c(C)c(O)c(O)c(O)c1O.
What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[4-[2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide?
The InChIKey is TXULTPIFMFYQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O8S/c1-11-16(18(29)20(31)19(30)17(11)28)14(35-2)9-25-8-7-12-3-5-13(6-4-12)26-21(32)23(33,34)15-10-36-22(24)27-15/h3-6,10,14,25,28-31,33-34H,7-9H2,1-2H3,(H2,24,27)(H,26,32).
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[4-[2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide?
2-(2-amino-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[4-[2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide has a molecular weight of 520.56 g/mol, XLogP of 1.15, 10 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[4-[2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide is sourced from PubChem (CID 90716740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).