N'-[2-(3-methylphenoxy)acetyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide

C23H21N3O4S2 — CID 55363133

IUPACN'-[2-(3-methylphenoxy)acetyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide
SMILESCc1cccc(OCC(=O)NNC(=O)c2oc3ccccc3c2CSc2nc(C)cs2)c1
InChIInChI=1S/C23H21N3O4S2/c1-14-6-5-7-16(10-14)29-11-20(27)25-26-22(28)21-18(13-32-23-24-15(2)12-31-23)17-8-3-4-9-19(17)30-21/h3-10,12H,11,13H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyYIHWEHMUUDQCEO-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.64
Rot. Bonds7

About N'-[2-(3-methylphenoxy)acetyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide

N'-[2-(3-methylphenoxy)acetyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide (PubChem CID 55363133) has the molecular formula C23H21N3O4S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is N'-[2-(3-methylphenoxy)acetyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(3-methylphenoxy)acetyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide
PubChem CID55363133
Molecular FormulaC23H21N3O4S2
Molecular Weight467.57 g/mol
Exact Mass467.10
IUPAC NameN'-[2-(3-methylphenoxy)acetyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide
SMILESCc1cccc(OCC(=O)NNC(=O)c2oc3ccccc3c2CSc2nc(C)cs2)c1
InChIInChI=1S/C23H21N3O4S2/c1-14-6-5-7-16(10-14)29-11-20(27)25-26-22(28)21-18(13-32-23-24-15(2)12-31-23)17-8-3-4-9-19(17)30-21/h3-10,12H,11,13H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyYIHWEHMUUDQCEO-UHFFFAOYSA-N
XLogP4.64
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(methoxymethyl)-N'-[2-(3-methylphenoxy)acetyl]-1-benzofuran-2-carbohydrazide
CID 51146445
N-methoxy-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 33101071
N-(cyclopropylmethyl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 30752511
N-[3-(hydroxymethyl)phenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 112770851
N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide
CID 39755587
N-[3-(2-methylpropanoylamino)phenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 39131562
3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-pentyl-1-benzofuran-2-carboxamide
CID 39754491
3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
CID 86977795
N-[4-(dimethylamino)butan-2-yl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 86945797
3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1-benzofuran-2-carboxamide
CID 55812401
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 36749641
3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide
CID 30272964

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-methylphenoxy)acetyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide?
The IUPAC name of N'-[2-(3-methylphenoxy)acetyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide (CID 55363133) is N'-[2-(3-methylphenoxy)acetyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide.
What is the SMILES notation for N'-[2-(3-methylphenoxy)acetyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide?
The canonical SMILES for N'-[2-(3-methylphenoxy)acetyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide is Cc1cccc(OCC(=O)NNC(=O)c2oc3ccccc3c2CSc2nc(C)cs2)c1.
What is the InChIKey of N'-[2-(3-methylphenoxy)acetyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide?
The InChIKey is YIHWEHMUUDQCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S2/c1-14-6-5-7-16(10-14)29-11-20(27)25-26-22(28)21-18(13-32-23-24-15(2)12-31-23)17-8-3-4-9-19(17)30-21/h3-10,12H,11,13H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of N'-[2-(3-methylphenoxy)acetyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide?
N'-[2-(3-methylphenoxy)acetyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide has a molecular weight of 467.57 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-methylphenoxy)acetyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide is sourced from PubChem (CID 55363133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).