N-(2-methoxyphenyl)-2-[2-[(4-methoxyphenyl)carbamothioylamino]-1,3-thiazol-4-yl]acetamide

C20H20N4O3S2 — CID 3168637

IUPACN-(2-methoxyphenyl)-2-[2-[(4-methoxyphenyl)carbamothioylamino]-1,3-thiazol-4-yl]acetamide
SMILESCOc1ccc(NC(=S)Nc2nc(CC(=O)Nc3ccccc3OC)cs2)cc1
InChIInChI=1S/C20H20N4O3S2/c1-26-15-9-7-13(8-10-15)21-19(28)24-20-22-14(12-29-20)11-18(25)23-16-5-3-4-6-17(16)27-2/h3-10,12H,11H2,1-2H3,(H,23,25)(H2,21,22,24,28)
InChIKeyREXBSCYLXSZSMP-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.15
Rot. Bonds7

About N-(2-methoxyphenyl)-2-[2-[(4-methoxyphenyl)carbamothioylamino]-1,3-thiazol-4-yl]acetamide

N-(2-methoxyphenyl)-2-[2-[(4-methoxyphenyl)carbamothioylamino]-1,3-thiazol-4-yl]acetamide (PubChem CID 3168637) has the molecular formula C20H20N4O3S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-2-[2-[(4-methoxyphenyl)carbamothioylamino]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-2-[2-[(4-methoxyphenyl)carbamothioylamino]-1,3-thiazol-4-yl]acetamide
PubChem CID3168637
Molecular FormulaC20H20N4O3S2
Molecular Weight428.54 g/mol
Exact Mass428.10
IUPAC NameN-(2-methoxyphenyl)-2-[2-[(4-methoxyphenyl)carbamothioylamino]-1,3-thiazol-4-yl]acetamide
SMILESCOc1ccc(NC(=S)Nc2nc(CC(=O)Nc3ccccc3OC)cs2)cc1
InChIInChI=1S/C20H20N4O3S2/c1-26-15-9-7-13(8-10-15)21-19(28)24-20-22-14(12-29-20)11-18(25)23-16-5-3-4-6-17(16)27-2/h3-10,12H,11H2,1-2H3,(H,23,25)(H2,21,22,24,28)
InChIKeyREXBSCYLXSZSMP-UHFFFAOYSA-N
XLogP4.15
TPSA84.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-2-[2-[(4-methoxyphenyl)carbamothioylamino]-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-(2-methoxyphenyl)-2-[2-[(4-methoxyphenyl)carbamothioylamino]-1,3-thiazol-4-yl]acetamide (CID 3168637) is N-(2-methoxyphenyl)-2-[2-[(4-methoxyphenyl)carbamothioylamino]-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-(2-methoxyphenyl)-2-[2-[(4-methoxyphenyl)carbamothioylamino]-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-(2-methoxyphenyl)-2-[2-[(4-methoxyphenyl)carbamothioylamino]-1,3-thiazol-4-yl]acetamide is COc1ccc(NC(=S)Nc2nc(CC(=O)Nc3ccccc3OC)cs2)cc1.
What is the InChIKey of N-(2-methoxyphenyl)-2-[2-[(4-methoxyphenyl)carbamothioylamino]-1,3-thiazol-4-yl]acetamide?
The InChIKey is REXBSCYLXSZSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S2/c1-26-15-9-7-13(8-10-15)21-19(28)24-20-22-14(12-29-20)11-18(25)23-16-5-3-4-6-17(16)27-2/h3-10,12H,11H2,1-2H3,(H,23,25)(H2,21,22,24,28).
What are the key properties of N-(2-methoxyphenyl)-2-[2-[(4-methoxyphenyl)carbamothioylamino]-1,3-thiazol-4-yl]acetamide?
N-(2-methoxyphenyl)-2-[2-[(4-methoxyphenyl)carbamothioylamino]-1,3-thiazol-4-yl]acetamide has a molecular weight of 428.54 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-2-[2-[(4-methoxyphenyl)carbamothioylamino]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 3168637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).