N-[4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)phenyl]methanesulfonamide

C20H20N2O6S2 — CID 25067022

IUPACN-[4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)phenyl]methanesulfonamide
SMILESCOc1cc(C(=O)c2cc(-c3nccs3)ccc2NS(C)(=O)=O)cc(OC)c1OC
InChIInChI=1S/C20H20N2O6S2/c1-26-16-10-13(11-17(27-2)19(16)28-3)18(23)14-9-12(20-21-7-8-29-20)5-6-15(14)22-30(4,24)25/h5-11,22H,1-4H3
InChIKeyVJEXEKXASROVAY-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.44
Rot. Bonds8

About N-[4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)phenyl]methanesulfonamide

N-[4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)phenyl]methanesulfonamide (PubChem CID 25067022) has the molecular formula C20H20N2O6S2 and a molecular weight of 448.52 g/mol. Its IUPAC name is N-[4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)phenyl]methanesulfonamide
PubChem CID25067022
Molecular FormulaC20H20N2O6S2
Molecular Weight448.52 g/mol
Exact Mass448.08
IUPAC NameN-[4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)phenyl]methanesulfonamide
SMILESCOc1cc(C(=O)c2cc(-c3nccs3)ccc2NS(C)(=O)=O)cc(OC)c1OC
InChIInChI=1S/C20H20N2O6S2/c1-26-16-10-13(11-17(27-2)19(16)28-3)18(23)14-9-12(20-21-7-8-29-20)5-6-15(14)22-30(4,24)25/h5-11,22H,1-4H3
InChIKeyVJEXEKXASROVAY-UHFFFAOYSA-N
XLogP3.44
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)benzoic acid
CID 66987615
[2-hydroxy-4-(1,3-thiazol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 66987669
methoxymethyl 4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)benzoate
CID 66987663
[5-(1,3-thiazol-2-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 46929432
[[4-(1,3-thiazol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methylidene]hydrazine
CID 174698033
N-[4-pyridin-2-yl-2-(3,4,5-trimethoxybenzoyl)phenyl]acetamide
CID 25066423
N-[4-(1-methylimidazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)phenyl]acetamide
CID 25067024
(2-amino-5-pyrimidin-5-ylphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 25064338
3-(3,4,5-trimethoxybenzoyl)pyridine-2-carboxylic acid
CID 139864316
3-methoxy-N-[4-(1,3-thiazol-2-yl)phenyl]naphthalene-2-carboxamide
CID 9114839
3-bromo-4-methoxy-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
CID 28544978
3-[(3,4,5-trimethoxybenzoyl)amino]thiophene-2-carboxylic acid
CID 16774257

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)phenyl]methanesulfonamide?
The IUPAC name of N-[4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)phenyl]methanesulfonamide (CID 25067022) is N-[4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)phenyl]methanesulfonamide?
The canonical SMILES for N-[4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)phenyl]methanesulfonamide is COc1cc(C(=O)c2cc(-c3nccs3)ccc2NS(C)(=O)=O)cc(OC)c1OC.
What is the InChIKey of N-[4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)phenyl]methanesulfonamide?
The InChIKey is VJEXEKXASROVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S2/c1-26-16-10-13(11-17(27-2)19(16)28-3)18(23)14-9-12(20-21-7-8-29-20)5-6-15(14)22-30(4,24)25/h5-11,22H,1-4H3.
What are the key properties of N-[4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)phenyl]methanesulfonamide?
N-[4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)phenyl]methanesulfonamide has a molecular weight of 448.52 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)phenyl]methanesulfonamide is sourced from PubChem (CID 25067022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).