N-[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide

C22H22N2O9S — CID 178070838

IUPACN-[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
SMILESO=C(Nc1nc(-c2ccc(O)cc2O)cs1)c1ccc(OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C22H22N2O9S/c25-8-16-17(28)18(29)19(30)21(33-16)32-12-4-1-10(2-5-12)20(31)24-22-23-14(9-34-22)13-6-3-11(26)7-15(13)27/h1-7,9,16-19,21,25-30H,8H2,(H,23,24,31)/t16-,17+,18+,19-,21?/m1/s1
InChIKeyIRCFIIJVSLKSFS-WYFQJXRYSA-N
MW490.49 g/mol
LogP0.65
Rot. Bonds6

About N-[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide

N-[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide (PubChem CID 178070838) has the molecular formula C22H22N2O9S and a molecular weight of 490.49 g/mol. Its IUPAC name is N-[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide.

Molecular Properties

Compound NameN-[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
PubChem CID178070838
Molecular FormulaC22H22N2O9S
Molecular Weight490.49 g/mol
Exact Mass490.10
IUPAC NameN-[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
SMILESO=C(Nc1nc(-c2ccc(O)cc2O)cs1)c1ccc(OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C22H22N2O9S/c25-8-16-17(28)18(29)19(30)21(33-16)32-12-4-1-10(2-5-12)20(31)24-22-23-14(9-34-22)13-6-3-11(26)7-15(13)27/h1-7,9,16-19,21,25-30H,8H2,(H,23,24,31)/t16-,17+,18+,19-,21?/m1/s1
InChIKeyIRCFIIJVSLKSFS-WYFQJXRYSA-N
XLogP0.65
TPSA181.83 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500490.49
LogP ≤ 50.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze N-[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide with MolForge

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Related Compounds

N-[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-4-(1-hydroxypropan-2-yl)benzamide
CID 122668613
N-[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-4-(hydroxymethyl)benzamide;N-[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-4-(1-hydroxypropan-2-yl)benzamide
CID 122668612
N-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[4-[[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]benzamide
CID 4671588
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(4-hydroxyphenyl)phenoxy]oxane-3,4,5-triol
CID 46838355
[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3,4-dihydroxybenzoate
CID 10409977
1-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 40535908
1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 4872984
methyl 4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 56674552
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 101456183
1-N,4-N-bis[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide
CID 4116905
dimethyl 5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxylate
CID 46838770

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide?
The IUPAC name of N-[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide (CID 178070838) is N-[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide.
What is the SMILES notation for N-[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide?
The canonical SMILES for N-[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide is O=C(Nc1nc(-c2ccc(O)cc2O)cs1)c1ccc(OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of N-[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide?
The InChIKey is IRCFIIJVSLKSFS-WYFQJXRYSA-N. The full InChI is InChI=1S/C22H22N2O9S/c25-8-16-17(28)18(29)19(30)21(33-16)32-12-4-1-10(2-5-12)20(31)24-22-23-14(9-34-22)13-6-3-11(26)7-15(13)27/h1-7,9,16-19,21,25-30H,8H2,(H,23,24,31)/t16-,17+,18+,19-,21?/m1/s1.
What are the key properties of N-[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide?
N-[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide has a molecular weight of 490.49 g/mol, XLogP of 0.65, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide is sourced from PubChem (CID 178070838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).