5-[3-[4-(2,4-dichlorophenyl)-2-[[4-[3-(4,4-dimethylpentyl)phenyl]phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

C37H36Cl2N4O3S — CID 123473425

IUPAC5-[3-[4-(2,4-dichlorophenyl)-2-[[4-[3-(4,4-dimethylpentyl)phenyl]phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESCC(C)(C)CCCc1cccc(-c2ccc(Cc3nc(-c4ccc(Cl)cc4Cl)cn3-c3cccc(N4C=C(O)NS4(=O)=O)c3)cc2)c1
InChIInChI=1S/C37H36Cl2N4O3S/c1-37(2,3)18-6-8-25-7-4-9-28(19-25)27-14-12-26(13-15-27)20-35-40-34(32-17-16-29(38)21-33(32)39)23-42(35)30-10-5-11-31(22-30)43-24-36(44)41-47(43,45)46/h4-5,7,9-17,19,21-24,41,44H,6,8,18,20H2,1-3H3
InChIKeyBKLQXYOGFKJUHN-UHFFFAOYSA-N
MW687.69 g/mol
LogP9.48
Rot. Bonds9

About 5-[3-[4-(2,4-dichlorophenyl)-2-[[4-[3-(4,4-dimethylpentyl)phenyl]phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

5-[3-[4-(2,4-dichlorophenyl)-2-[[4-[3-(4,4-dimethylpentyl)phenyl]phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (PubChem CID 123473425) has the molecular formula C37H36Cl2N4O3S and a molecular weight of 687.69 g/mol. Its IUPAC name is 5-[3-[4-(2,4-dichlorophenyl)-2-[[4-[3-(4,4-dimethylpentyl)phenyl]phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.

Molecular Properties

Compound Name5-[3-[4-(2,4-dichlorophenyl)-2-[[4-[3-(4,4-dimethylpentyl)phenyl]phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
PubChem CID123473425
Molecular FormulaC37H36Cl2N4O3S
Molecular Weight687.69 g/mol
Exact Mass686.19
IUPAC Name5-[3-[4-(2,4-dichlorophenyl)-2-[[4-[3-(4,4-dimethylpentyl)phenyl]phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESCC(C)(C)CCCc1cccc(-c2ccc(Cc3nc(-c4ccc(Cl)cc4Cl)cn3-c3cccc(N4C=C(O)NS4(=O)=O)c3)cc2)c1
InChIInChI=1S/C37H36Cl2N4O3S/c1-37(2,3)18-6-8-25-7-4-9-28(19-25)27-14-12-26(13-15-27)20-35-40-34(32-17-16-29(38)21-33(32)39)23-42(35)30-10-5-11-31(22-30)43-24-36(44)41-47(43,45)46/h4-5,7,9-17,19,21-24,41,44H,6,8,18,20H2,1-3H3
InChIKeyBKLQXYOGFKJUHN-UHFFFAOYSA-N
XLogP9.48
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.69
LogP ≤ 59.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[3-[4-(2,4-dichlorophenyl)-2-[[4-[3-(4,4-dimethylpentyl)phenyl]phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(2,4-dichlorophenyl)-2-[[4-[3-(4,4-dimethylpentyl)phenyl]phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The IUPAC name of 5-[3-[4-(2,4-dichlorophenyl)-2-[[4-[3-(4,4-dimethylpentyl)phenyl]phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (CID 123473425) is 5-[3-[4-(2,4-dichlorophenyl)-2-[[4-[3-(4,4-dimethylpentyl)phenyl]phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.
What is the SMILES notation for 5-[3-[4-(2,4-dichlorophenyl)-2-[[4-[3-(4,4-dimethylpentyl)phenyl]phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The canonical SMILES for 5-[3-[4-(2,4-dichlorophenyl)-2-[[4-[3-(4,4-dimethylpentyl)phenyl]phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is CC(C)(C)CCCc1cccc(-c2ccc(Cc3nc(-c4ccc(Cl)cc4Cl)cn3-c3cccc(N4C=C(O)NS4(=O)=O)c3)cc2)c1.
What is the InChIKey of 5-[3-[4-(2,4-dichlorophenyl)-2-[[4-[3-(4,4-dimethylpentyl)phenyl]phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The InChIKey is BKLQXYOGFKJUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36Cl2N4O3S/c1-37(2,3)18-6-8-25-7-4-9-28(19-25)27-14-12-26(13-15-27)20-35-40-34(32-17-16-29(38)21-33(32)39)23-42(35)30-10-5-11-31(22-30)43-24-36(44)41-47(43,45)46/h4-5,7,9-17,19,21-24,41,44H,6,8,18,20H2,1-3H3.
What are the key properties of 5-[3-[4-(2,4-dichlorophenyl)-2-[[4-[3-(4,4-dimethylpentyl)phenyl]phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
5-[3-[4-(2,4-dichlorophenyl)-2-[[4-[3-(4,4-dimethylpentyl)phenyl]phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol has a molecular weight of 687.69 g/mol, XLogP of 9.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(2,4-dichlorophenyl)-2-[[4-[3-(4,4-dimethylpentyl)phenyl]phenyl]methyl]imidazol-1-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is sourced from PubChem (CID 123473425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).