3-[2-(hydroxymethyl)prop-2-enyl]-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide

C21H20N2O5S2 — CID 10049120

IUPAC3-[2-(hydroxymethyl)prop-2-enyl]-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide
SMILESC=C(CO)Cc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
InChIInChI=1S/C21H20N2O5S2/c1-14(13-24)9-15-10-16(20(25)23-21-22-7-8-29-21)12-18(11-15)28-17-3-5-19(6-4-17)30(2,26)27/h3-8,10-12,24H,1,9,13H2,2H3,(H,22,23,25)
InChIKeyRWEVKEZBNUWJHS-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.68
Rot. Bonds8

About 3-[2-(hydroxymethyl)prop-2-enyl]-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide

3-[2-(hydroxymethyl)prop-2-enyl]-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 10049120) has the molecular formula C21H20N2O5S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)prop-2-enyl]-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)prop-2-enyl]-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide
PubChem CID10049120
Molecular FormulaC21H20N2O5S2
Molecular Weight444.53 g/mol
Exact Mass444.08
IUPAC Name3-[2-(hydroxymethyl)prop-2-enyl]-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide
SMILESC=C(CO)Cc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
InChIInChI=1S/C21H20N2O5S2/c1-14(13-24)9-15-10-16(20(25)23-21-22-7-8-29-21)12-18(11-15)28-17-3-5-19(6-4-17)30(2,26)27/h3-8,10-12,24H,1,9,13H2,2H3,(H,22,23,25)
InChIKeyRWEVKEZBNUWJHS-UHFFFAOYSA-N
XLogP3.68
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(1-hydroxy-3-methylbutan-2-yl)oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide
CID 23093081
3-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide
CID 45268965
4-(4-methylphenoxy)-N-(1,3-thiazol-2-yl)benzamide
CID 16651068
N-[3-(2-hydroxyethoxy)-5-(4-methylsulfonylphenoxy)phenyl]-1,3-thiazole-2-carboxamide
CID 67489958
methyl N-[[4-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]methyl]carbamate
CID 23093077
3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,2,4-thiadiazol-5-yl)benzamide
CID 10343697
3-[4-(1-hydroxypropyl)phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 10431822
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 11719585
4-ethylsulfonyl-N-(1,3-thiazol-2-yl)benzamide
CID 7295292
3-[4-[cyclopropylmethyl(methylsulfonyl)amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 88935391
N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide
CID 10028607
3-(4-methylsulfonylphenoxy)-2-pentoxy-N-(1,3-thiazol-2-yl)benzamide
CID 141099322

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)prop-2-enyl]-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-[2-(hydroxymethyl)prop-2-enyl]-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide (CID 10049120) is 3-[2-(hydroxymethyl)prop-2-enyl]-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-[2-(hydroxymethyl)prop-2-enyl]-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-[2-(hydroxymethyl)prop-2-enyl]-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide is C=C(CO)Cc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1.
What is the InChIKey of 3-[2-(hydroxymethyl)prop-2-enyl]-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is RWEVKEZBNUWJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S2/c1-14(13-24)9-15-10-16(20(25)23-21-22-7-8-29-21)12-18(11-15)28-17-3-5-19(6-4-17)30(2,26)27/h3-8,10-12,24H,1,9,13H2,2H3,(H,22,23,25).
What are the key properties of 3-[2-(hydroxymethyl)prop-2-enyl]-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide?
3-[2-(hydroxymethyl)prop-2-enyl]-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 444.53 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)prop-2-enyl]-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 10049120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).