2-(2-amino-1,3-thiazol-4-yl)-N-[4-(2,2-dihydroxypropyl)-2,3,5,6-tetrahydroxyphenyl]acetamide

C14H17N3O7S — CID 90689154

IUPAC2-(2-amino-1,3-thiazol-4-yl)-N-[4-(2,2-dihydroxypropyl)-2,3,5,6-tetrahydroxyphenyl]acetamide
SMILESCC(O)(O)Cc1c(O)c(O)c(NC(=O)Cc2csc(N)n2)c(O)c1O
InChIInChI=1S/C14H17N3O7S/c1-14(23,24)3-6-9(19)11(21)8(12(22)10(6)20)17-7(18)2-5-4-25-13(15)16-5/h4,19-24H,2-3H2,1H3,(H2,15,16)(H,17,18)
InChIKeyLXBTUBRYQZUYIM-UHFFFAOYSA-N
MW371.37 g/mol
LogP-0.03
Rot. Bonds5

About 2-(2-amino-1,3-thiazol-4-yl)-N-[4-(2,2-dihydroxypropyl)-2,3,5,6-tetrahydroxyphenyl]acetamide

2-(2-amino-1,3-thiazol-4-yl)-N-[4-(2,2-dihydroxypropyl)-2,3,5,6-tetrahydroxyphenyl]acetamide (PubChem CID 90689154) has the molecular formula C14H17N3O7S and a molecular weight of 371.37 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-N-[4-(2,2-dihydroxypropyl)-2,3,5,6-tetrahydroxyphenyl]acetamide.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)-N-[4-(2,2-dihydroxypropyl)-2,3,5,6-tetrahydroxyphenyl]acetamide
PubChem CID90689154
Molecular FormulaC14H17N3O7S
Molecular Weight371.37 g/mol
Exact Mass371.08
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-N-[4-(2,2-dihydroxypropyl)-2,3,5,6-tetrahydroxyphenyl]acetamide
SMILESCC(O)(O)Cc1c(O)c(O)c(NC(=O)Cc2csc(N)n2)c(O)c1O
InChIInChI=1S/C14H17N3O7S/c1-14(23,24)3-6-9(19)11(21)8(12(22)10(6)20)17-7(18)2-5-4-25-13(15)16-5/h4,19-24H,2-3H2,1H3,(H2,15,16)(H,17,18)
InChIKeyLXBTUBRYQZUYIM-UHFFFAOYSA-N
XLogP-0.03
TPSA189.39 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.37
LogP ≤ 5-0.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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-dihydroxypropyl)-2,3,5,6-tetrahydroxyphenyl]acetamide?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-(2,2-dihydroxypropyl)-2,3,5,6-tetrahydroxyphenyl]acetamide (CID 90689154) is 2-(2-amino-1,3-thiazol-4-yl)-N-[4-(2,2-dihydroxypropyl)-2,3,5,6-tetrahydroxyphenyl]acetamide.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-(2,2-dihydroxypropyl)-2,3,5,6-tetrahydroxyphenyl]acetamide?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-(2,2-dihydroxypropyl)-2,3,5,6-tetrahydroxyphenyl]acetamide is CC(O)(O)Cc1c(O)c(O)c(NC(=O)Cc2csc(N)n2)c(O)c1O.
What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-(2,2-dihydroxypropyl)-2,3,5,6-tetrahydroxyphenyl]acetamide?
The InChIKey is LXBTUBRYQZUYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O7S/c1-14(23,24)3-6-9(19)11(21)8(12(22)10(6)20)17-7(18)2-5-4-25-13(15)16-5/h4,19-24H,2-3H2,1H3,(H2,15,16)(H,17,18).
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-(2,2-dihydroxypropyl)-2,3,5,6-tetrahydroxyphenyl]acetamide?
2-(2-amino-1,3-thiazol-4-yl)-N-[4-(2,2-dihydroxypropyl)-2,3,5,6-tetrahydroxyphenyl]acetamide has a molecular weight of 371.37 g/mol, XLogP of -0.03, 5 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-(2,2-dihydroxypropyl)-2,3,5,6-tetrahydroxyphenyl]acetamide is sourced from PubChem (CID 90689154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).