2-(2,3-dimethoxyphenyl)-4-[(2-methylsulfonylbenzimidazol-1-yl)methyl]-1,3-thiazole

C20H19N3O4S2 — CID 30835362

IUPAC2-(2,3-dimethoxyphenyl)-4-[(2-methylsulfonylbenzimidazol-1-yl)methyl]-1,3-thiazole
SMILESCOc1cccc(-c2nc(Cn3c(S(C)(=O)=O)nc4ccccc43)cs2)c1OC
InChIInChI=1S/C20H19N3O4S2/c1-26-17-10-6-7-14(18(17)27-2)19-21-13(12-28-19)11-23-16-9-5-4-8-15(16)22-20(23)29(3,24)25/h4-10,12H,11H2,1-3H3
InChIKeyXKCJPYCBDNMWIQ-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.63
Rot. Bonds6

About 2-(2,3-dimethoxyphenyl)-4-[(2-methylsulfonylbenzimidazol-1-yl)methyl]-1,3-thiazole

2-(2,3-dimethoxyphenyl)-4-[(2-methylsulfonylbenzimidazol-1-yl)methyl]-1,3-thiazole (PubChem CID 30835362) has the molecular formula C20H19N3O4S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-(2,3-dimethoxyphenyl)-4-[(2-methylsulfonylbenzimidazol-1-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(2,3-dimethoxyphenyl)-4-[(2-methylsulfonylbenzimidazol-1-yl)methyl]-1,3-thiazole
PubChem CID30835362
Molecular FormulaC20H19N3O4S2
Molecular Weight429.52 g/mol
Exact Mass429.08
IUPAC Name2-(2,3-dimethoxyphenyl)-4-[(2-methylsulfonylbenzimidazol-1-yl)methyl]-1,3-thiazole
SMILESCOc1cccc(-c2nc(Cn3c(S(C)(=O)=O)nc4ccccc43)cs2)c1OC
InChIInChI=1S/C20H19N3O4S2/c1-26-17-10-6-7-14(18(17)27-2)19-21-13(12-28-19)11-23-16-9-5-4-8-15(16)22-20(23)29(3,24)25/h4-10,12H,11H2,1-3H3
InChIKeyXKCJPYCBDNMWIQ-UHFFFAOYSA-N
XLogP3.63
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl quinoline-2-carboxylate
CID 7813128
2-(2,3-dimethoxyphenyl)-N-(1-propylbenzimidazol-2-yl)-1,3-thiazole-4-carboxamide
CID 36717326
2-(2,3-dimethoxyphenyl)-4-propyl-1,3-thiazole
CID 145341916
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-chlorobenzoate
CID 7775955
2-(2,3-dimethoxyphenyl)-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazole
CID 112801377
4-O-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 41089254
(2R,5R)-4-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylmorpholine
CID 95160165
8-bromo-9-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 30807919
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-carbamoylbenzoate
CID 30799981
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate
CID 7229069
2-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 29408926
7-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 40507450

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethoxyphenyl)-4-[(2-methylsulfonylbenzimidazol-1-yl)methyl]-1,3-thiazole?
The IUPAC name of 2-(2,3-dimethoxyphenyl)-4-[(2-methylsulfonylbenzimidazol-1-yl)methyl]-1,3-thiazole (CID 30835362) is 2-(2,3-dimethoxyphenyl)-4-[(2-methylsulfonylbenzimidazol-1-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 2-(2,3-dimethoxyphenyl)-4-[(2-methylsulfonylbenzimidazol-1-yl)methyl]-1,3-thiazole?
The canonical SMILES for 2-(2,3-dimethoxyphenyl)-4-[(2-methylsulfonylbenzimidazol-1-yl)methyl]-1,3-thiazole is COc1cccc(-c2nc(Cn3c(S(C)(=O)=O)nc4ccccc43)cs2)c1OC.
What is the InChIKey of 2-(2,3-dimethoxyphenyl)-4-[(2-methylsulfonylbenzimidazol-1-yl)methyl]-1,3-thiazole?
The InChIKey is XKCJPYCBDNMWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S2/c1-26-17-10-6-7-14(18(17)27-2)19-21-13(12-28-19)11-23-16-9-5-4-8-15(16)22-20(23)29(3,24)25/h4-10,12H,11H2,1-3H3.
What are the key properties of 2-(2,3-dimethoxyphenyl)-4-[(2-methylsulfonylbenzimidazol-1-yl)methyl]-1,3-thiazole?
2-(2,3-dimethoxyphenyl)-4-[(2-methylsulfonylbenzimidazol-1-yl)methyl]-1,3-thiazole has a molecular weight of 429.52 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethoxyphenyl)-4-[(2-methylsulfonylbenzimidazol-1-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 30835362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).