4-[(5-chloro-1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-(2,4-dimethoxyphenyl)-1,3-thiazole

C20H18ClN3O2S2 — CID 52644610

IUPAC4-[(5-chloro-1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-(2,4-dimethoxyphenyl)-1,3-thiazole
SMILESCOc1ccc(-c2nc(CSc3nc4cc(Cl)ccc4n3C)cs2)c(OC)c1
InChIInChI=1S/C20H18ClN3O2S2/c1-24-17-7-4-12(21)8-16(17)23-20(24)28-11-13-10-27-19(22-13)15-6-5-14(25-2)9-18(15)26-3/h4-10H,11H2,1-3H3
InChIKeyYDFYHSIYYIVVON-UHFFFAOYSA-N
MW431.97 g/mol
LogP5.66
Rot. Bonds6

About 4-[(5-chloro-1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-(2,4-dimethoxyphenyl)-1,3-thiazole

4-[(5-chloro-1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-(2,4-dimethoxyphenyl)-1,3-thiazole (PubChem CID 52644610) has the molecular formula C20H18ClN3O2S2 and a molecular weight of 431.97 g/mol. Its IUPAC name is 4-[(5-chloro-1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-(2,4-dimethoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[(5-chloro-1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-(2,4-dimethoxyphenyl)-1,3-thiazole
PubChem CID52644610
Molecular FormulaC20H18ClN3O2S2
Molecular Weight431.97 g/mol
Exact Mass431.05
IUPAC Name4-[(5-chloro-1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-(2,4-dimethoxyphenyl)-1,3-thiazole
SMILESCOc1ccc(-c2nc(CSc3nc4cc(Cl)ccc4n3C)cs2)c(OC)c1
InChIInChI=1S/C20H18ClN3O2S2/c1-24-17-7-4-12(21)8-16(17)23-20(24)28-11-13-10-27-19(22-13)15-6-5-14(25-2)9-18(15)26-3/h4-10H,11H2,1-3H3
InChIKeyYDFYHSIYYIVVON-UHFFFAOYSA-N
XLogP5.66
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.97
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 34965167
3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78762954
3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine
CID 34967212
[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate
CID 34967643
5-chloro-2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 55318268
2-(2,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole
CID 46686043
4-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole
CID 4793112
2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 18081752
2-(2,4-dimethoxyphenyl)-4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazole
CID 55546719
2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 55604444
2-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 29408926
2-(3-methoxyphenyl)-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 42989865

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-(2,4-dimethoxyphenyl)-1,3-thiazole?
The IUPAC name of 4-[(5-chloro-1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-(2,4-dimethoxyphenyl)-1,3-thiazole (CID 52644610) is 4-[(5-chloro-1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-(2,4-dimethoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 4-[(5-chloro-1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-(2,4-dimethoxyphenyl)-1,3-thiazole?
The canonical SMILES for 4-[(5-chloro-1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-(2,4-dimethoxyphenyl)-1,3-thiazole is COc1ccc(-c2nc(CSc3nc4cc(Cl)ccc4n3C)cs2)c(OC)c1.
What is the InChIKey of 4-[(5-chloro-1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-(2,4-dimethoxyphenyl)-1,3-thiazole?
The InChIKey is YDFYHSIYYIVVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S2/c1-24-17-7-4-12(21)8-16(17)23-20(24)28-11-13-10-27-19(22-13)15-6-5-14(25-2)9-18(15)26-3/h4-10H,11H2,1-3H3.
What are the key properties of 4-[(5-chloro-1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-(2,4-dimethoxyphenyl)-1,3-thiazole?
4-[(5-chloro-1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-(2,4-dimethoxyphenyl)-1,3-thiazole has a molecular weight of 431.97 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-(2,4-dimethoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 52644610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).