[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate

C23H21N3O4S2 — CID 16541990

IUPAC[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(-c2nc(COC(=O)c3csc(NCc4ccccc4)n3)cs2)cc1OC
InChIInChI=1S/C23H21N3O4S2/c1-28-19-9-8-16(10-20(19)29-2)21-25-17(13-31-21)12-30-22(27)18-14-32-23(26-18)24-11-15-6-4-3-5-7-15/h3-10,13-14H,11-12H2,1-2H3,(H,24,26)
InChIKeyXCYKWAKLVFGKIW-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.25
Rot. Bonds9

About [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate

[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate (PubChem CID 16541990) has the molecular formula C23H21N3O4S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate
PubChem CID16541990
Molecular FormulaC23H21N3O4S2
Molecular Weight467.57 g/mol
Exact Mass467.10
IUPAC Name[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(-c2nc(COC(=O)c3csc(NCc4ccccc4)n3)cs2)cc1OC
InChIInChI=1S/C23H21N3O4S2/c1-28-19-9-8-16(10-20(19)29-2)21-25-17(13-31-21)12-30-22(27)18-14-32-23(26-18)24-11-15-6-4-3-5-7-15/h3-10,13-14H,11-12H2,1-2H3,(H,24,26)
InChIKeyXCYKWAKLVFGKIW-UHFFFAOYSA-N
XLogP5.25
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

(3-fluoro-4-methoxyphenyl)methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 55321379
N-benzyl-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 8713252
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl naphthalene-2-carboxylate
CID 7697717
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235380
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl naphthalene-1-carboxylate
CID 7785192
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-hydroxybenzoate
CID 7866611
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-benzamido-2-phenylacetate
CID 55460140
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 3-fluorobenzoate
CID 7758579
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516068
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-fluoro-2-methoxybenzoate
CID 31221439
(2-phenyl-1,3-thiazol-4-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7416076
(2-phenyl-1,3-thiazol-4-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 4857964

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate (CID 16541990) is [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate is COc1ccc(-c2nc(COC(=O)c3csc(NCc4ccccc4)n3)cs2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is XCYKWAKLVFGKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S2/c1-28-19-9-8-16(10-20(19)29-2)21-25-17(13-31-21)12-30-22(27)18-14-32-23(26-18)24-11-15-6-4-3-5-7-15/h3-10,13-14H,11-12H2,1-2H3,(H,24,26).
What are the key properties of [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate?
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 16541990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).