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

C36H32N4O8S2 — CID 122668612

IUPACN-[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
SMILESCC(CO)c1ccc(C(=O)Nc2nc(-c3ccc(O)cc3O)cs2)cc1.O=C(Nc1nc(-c2ccc(O)cc2O)cs1)c1ccc(CO)cc1
InChIInChI=1S/C19H18N2O4S.C17H14N2O4S/c1-11(9-22)12-2-4-13(5-3-12)18(25)21-19-20-16(10-26-19)15-7-6-14(23)8-17(15)24;20-8-10-1-3-11(4-2-10)16(23)19-17-18-14(9-24-17)13-6-5-12(21)7-15(13)22/h2-8,10-11,22-24H,9H2,1H3,(H,20,21,25);1-7,9,20-22H,8H2,(H,18,19,23)
InChIKeyMURCIUOQRJKTLS-UHFFFAOYSA-N
MW712.81 g/mol
LogP6.54
Rot. Bonds9

About 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

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 (PubChem CID 122668612) has the molecular formula C36H32N4O8S2 and a molecular weight of 712.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID122668612
Molecular FormulaC36H32N4O8S2
Molecular Weight712.81 g/mol
Exact Mass712.17
IUPAC NameN-[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
SMILESCC(CO)c1ccc(C(=O)Nc2nc(-c3ccc(O)cc3O)cs2)cc1.O=C(Nc1nc(-c2ccc(O)cc2O)cs1)c1ccc(CO)cc1
InChIInChI=1S/C19H18N2O4S.C17H14N2O4S/c1-11(9-22)12-2-4-13(5-3-12)18(25)21-19-20-16(10-26-19)15-7-6-14(23)8-17(15)24;20-8-10-1-3-11(4-2-10)16(23)19-17-18-14(9-24-17)13-6-5-12(21)7-15(13)22/h2-8,10-11,22-24H,9H2,1H3,(H,20,21,25);1-7,9,20-22H,8H2,(H,18,19,23)
InChIKeyMURCIUOQRJKTLS-UHFFFAOYSA-N
XLogP6.54
TPSA205.36 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500712.81
LogP ≤ 56.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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Related Compounds

N-[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-4-(1-hydroxypropan-2-yl)benzamide
CID 122668613
4-tert-butyl-N-[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 71538364
N-[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 53390146
N-[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 71537816
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
4-(2,5-dioxopyrrolidin-1-yl)-N-[4-[2,4-di(propan-2-yl)phenyl]-1,3-thiazol-2-yl]benzamide
CID 43000681
4-[2-(pent-1-en-2-ylamino)-1,3-thiazol-4-yl]benzene-1,3-diol
CID 126627632
N-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[4-[[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]benzamide
CID 4671588
4-methyl-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]benzamide
CID 5019698
1-N,4-N-bis[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide
CID 4116905
N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-4-(methylsulfanylmethyl)benzamide
CID 46668786
N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-4-fluorobenzamide
CID 3524198

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CO)c1ccc(C(=O)Nc2nc(-c3ccc(O)cc3O)cs2)cc1.O=C(Nc1nc(-c2ccc(O)cc2O)cs1)c1ccc(CO)cc1.
What is the InChIKey of 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?
The InChIKey is MURCIUOQRJKTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S.C17H14N2O4S/c1-11(9-22)12-2-4-13(5-3-12)18(25)21-19-20-16(10-26-19)15-7-6-14(23)8-17(15)24;20-8-10-1-3-11(4-2-10)16(23)19-17-18-14(9-24-17)13-6-5-12(21)7-15(13)22/h2-8,10-11,22-24H,9H2,1H3,(H,20,21,25);1-7,9,20-22H,8H2,(H,18,19,23).
What are the key properties of 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?
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 has a molecular weight of 712.81 g/mol, XLogP of 6.54, 9 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122668612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).