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

C23H19NO4S — CID 7785192

IUPAC[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl naphthalene-1-carboxylate
SMILESCOc1ccc(-c2nc(COC(=O)c3cccc4ccccc34)cs2)cc1OC
InChIInChI=1S/C23H19NO4S/c1-26-20-11-10-16(12-21(20)27-2)22-24-17(14-29-22)13-28-23(25)19-9-5-7-15-6-3-4-8-18(15)19/h3-12,14H,13H2,1-2H3
InChIKeyWATOZLKYSYSXJP-UHFFFAOYSA-N
MW405.48 g/mol
LogP5.34
Rot. Bonds6

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

[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl naphthalene-1-carboxylate (PubChem CID 7785192) has the molecular formula C23H19NO4S and a molecular weight of 405.48 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl naphthalene-1-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl naphthalene-1-carboxylate
PubChem CID7785192
Molecular FormulaC23H19NO4S
Molecular Weight405.48 g/mol
Exact Mass405.10
IUPAC Name[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl naphthalene-1-carboxylate
SMILESCOc1ccc(-c2nc(COC(=O)c3cccc4ccccc34)cs2)cc1OC
InChIInChI=1S/C23H19NO4S/c1-26-20-11-10-16(12-21(20)27-2)22-24-17(14-29-22)13-28-23(25)19-9-5-7-15-6-3-4-8-18(15)19/h3-12,14H,13H2,1-2H3
InChIKeyWATOZLKYSYSXJP-UHFFFAOYSA-N
XLogP5.34
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.48
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[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 5-fluoro-2-methoxybenzoate
CID 31221439
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235380
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(difluoromethoxy)-3-methoxybenzoate
CID 55326417
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-hydroxybenzoate
CID 7866611
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 3-fluorobenzoate
CID 7758579
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-chloro-2-hydroxybenzoate
CID 7787439
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-4,5-difluorobenzoate
CID 16528229
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516068
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2,3,4-trimethoxybenzoate
CID 8611531
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 16541990
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl thiophene-2-carboxylate
CID 4800176

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl naphthalene-1-carboxylate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl naphthalene-1-carboxylate (CID 7785192) is [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl naphthalene-1-carboxylate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl naphthalene-1-carboxylate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl naphthalene-1-carboxylate is COc1ccc(-c2nc(COC(=O)c3cccc4ccccc34)cs2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl naphthalene-1-carboxylate?
The InChIKey is WATOZLKYSYSXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4S/c1-26-20-11-10-16(12-21(20)27-2)22-24-17(14-29-22)13-28-23(25)19-9-5-7-15-6-3-4-8-18(15)19/h3-12,14H,13H2,1-2H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl naphthalene-1-carboxylate?
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl naphthalene-1-carboxylate has a molecular weight of 405.48 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl naphthalene-1-carboxylate is sourced from PubChem (CID 7785192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).