2-[6-ethylsulfinyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine;hydrate

C18H15F6N5O2S2 — CID 145113534

IUPAC2-[6-ethylsulfinyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine;hydrate
SMILESCCS(=O)c1cc2c(cc1-c1cn3cnc(SC(F)(F)F)cc3n1)nc(C(F)(F)F)n2C.O
InChIInChI=1S/C18H13F6N5OS2.H2O/c1-3-32(30)13-5-12-10(27-16(28(12)2)17(19,20)21)4-9(13)11-7-29-8-25-15(6-14(29)26-11)31-18(22,23)24;/h4-8H,3H2,1-2H3;1H2
InChIKeyVVFWSZUKYOQDNE-UHFFFAOYSA-N
MW511.47 g/mol
LogP4.22
Rot. Bonds4

About 2-[6-ethylsulfinyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine;hydrate

2-[6-ethylsulfinyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine;hydrate (PubChem CID 145113534) has the molecular formula C18H15F6N5O2S2 and a molecular weight of 511.47 g/mol. Its IUPAC name is 2-[6-ethylsulfinyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine;hydrate.

Molecular Properties

Compound Name2-[6-ethylsulfinyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine;hydrate
PubChem CID145113534
Molecular FormulaC18H15F6N5O2S2
Molecular Weight511.47 g/mol
Exact Mass511.06
IUPAC Name2-[6-ethylsulfinyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine;hydrate
SMILESCCS(=O)c1cc2c(cc1-c1cn3cnc(SC(F)(F)F)cc3n1)nc(C(F)(F)F)n2C.O
InChIInChI=1S/C18H13F6N5OS2.H2O/c1-3-32(30)13-5-12-10(27-16(28(12)2)17(19,20)21)4-9(13)11-7-29-8-25-15(6-14(29)26-11)31-18(22,23)24;/h4-8H,3H2,1-2H3;1H2
InChIKeyVVFWSZUKYOQDNE-UHFFFAOYSA-N
XLogP4.22
TPSA96.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.47
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[6-ethylsulfinyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-ethylsulfinyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine;hydrate?
The IUPAC name of 2-[6-ethylsulfinyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine;hydrate (CID 145113534) is 2-[6-ethylsulfinyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine;hydrate.
What is the SMILES notation for 2-[6-ethylsulfinyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine;hydrate?
The canonical SMILES for 2-[6-ethylsulfinyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine;hydrate is CCS(=O)c1cc2c(cc1-c1cn3cnc(SC(F)(F)F)cc3n1)nc(C(F)(F)F)n2C.O.
What is the InChIKey of 2-[6-ethylsulfinyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine;hydrate?
The InChIKey is VVFWSZUKYOQDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6N5OS2.H2O/c1-3-32(30)13-5-12-10(27-16(28(12)2)17(19,20)21)4-9(13)11-7-29-8-25-15(6-14(29)26-11)31-18(22,23)24;/h4-8H,3H2,1-2H3;1H2.
What are the key properties of 2-[6-ethylsulfinyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine;hydrate?
2-[6-ethylsulfinyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine;hydrate has a molecular weight of 511.47 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-ethylsulfinyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine;hydrate is sourced from PubChem (CID 145113534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).