3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

C22H18N2O4S2 — CID 78789813

IUPAC3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESCOc1ccc(-c2nc(CN3c4cccc5cccc(c45)S3(=O)=O)cs2)c(OC)c1
InChIInChI=1S/C22H18N2O4S2/c1-27-16-9-10-17(19(11-16)28-2)22-23-15(13-29-22)12-24-18-7-3-5-14-6-4-8-20(21(14)18)30(24,25)26/h3-11,13H,12H2,1-2H3
InChIKeyOMJWYHVCXPGLSF-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.69
Rot. Bonds5

About 3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (PubChem CID 78789813) has the molecular formula C22H18N2O4S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.

Molecular Properties

Compound Name3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
PubChem CID78789813
Molecular FormulaC22H18N2O4S2
Molecular Weight438.53 g/mol
Exact Mass438.07
IUPAC Name3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESCOc1ccc(-c2nc(CN3c4cccc5cccc(c45)S3(=O)=O)cs2)c(OC)c1
InChIInChI=1S/C22H18N2O4S2/c1-27-16-9-10-17(19(11-16)28-2)22-23-15(13-29-22)12-24-18-7-3-5-14-6-4-8-20(21(14)18)30(24,25)26/h3-11,13H,12H2,1-2H3
InChIKeyOMJWYHVCXPGLSF-UHFFFAOYSA-N
XLogP4.69
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide with MolForge

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Related Compounds

2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 51173526
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(4-methoxyphenyl)acetamide
CID 1016562
3-chloro-1-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-one
CID 34964059
[1-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120771371
[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate
CID 34967643
2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-ol
CID 116889764
3-benzyl-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 901103
2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 34965167
3-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 11397459
[2-(2,5-dimethoxyphenyl)-1,3-thiazol-4-yl]methanol
CID 39354147
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methoxybenzoate
CID 16522229
3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78762954

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The IUPAC name of 3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (CID 78789813) is 3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.
What is the SMILES notation for 3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The canonical SMILES for 3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is COc1ccc(-c2nc(CN3c4cccc5cccc(c45)S3(=O)=O)cs2)c(OC)c1.
What is the InChIKey of 3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The InChIKey is OMJWYHVCXPGLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S2/c1-27-16-9-10-17(19(11-16)28-2)22-23-15(13-29-22)12-24-18-7-3-5-14-6-4-8-20(21(14)18)30(24,25)26/h3-11,13H,12H2,1-2H3.
What are the key properties of 3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide has a molecular weight of 438.53 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is sourced from PubChem (CID 78789813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).