5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-phenylimidazo[2,1-b][1,3]thiazole

C28H23N5S2 — CID 4840821

IUPAC5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-phenylimidazo[2,1-b][1,3]thiazole
SMILESCc1ccc(-n2c(SCc3c(-c4ccccc4)nc4sccn34)nnc2-c2ccccc2)cc1C
InChIInChI=1S/C28H23N5S2/c1-19-13-14-23(17-20(19)2)33-26(22-11-7-4-8-12-22)30-31-28(33)35-18-24-25(21-9-5-3-6-10-21)29-27-32(24)15-16-34-27/h3-17H,18H2,1-2H3
InChIKeyVXIBIESZCZBLBD-UHFFFAOYSA-N
MW493.66 g/mol
LogP7.22
Rot. Bonds6

About 5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-phenylimidazo[2,1-b][1,3]thiazole

5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-phenylimidazo[2,1-b][1,3]thiazole (PubChem CID 4840821) has the molecular formula C28H23N5S2 and a molecular weight of 493.66 g/mol. Its IUPAC name is 5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-phenylimidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-phenylimidazo[2,1-b][1,3]thiazole
PubChem CID4840821
Molecular FormulaC28H23N5S2
Molecular Weight493.66 g/mol
Exact Mass493.14
IUPAC Name5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-phenylimidazo[2,1-b][1,3]thiazole
SMILESCc1ccc(-n2c(SCc3c(-c4ccccc4)nc4sccn34)nnc2-c2ccccc2)cc1C
InChIInChI=1S/C28H23N5S2/c1-19-13-14-23(17-20(19)2)33-26(22-11-7-4-8-12-22)30-31-28(33)35-18-24-25(21-9-5-3-6-10-21)29-27-32(24)15-16-34-27/h3-17H,18H2,1-2H3
InChIKeyVXIBIESZCZBLBD-UHFFFAOYSA-N
XLogP7.22
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.66
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-phenylimidazo[2,1-b][1,3]thiazole?
The IUPAC name of 5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-phenylimidazo[2,1-b][1,3]thiazole (CID 4840821) is 5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-phenylimidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for 5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-phenylimidazo[2,1-b][1,3]thiazole?
The canonical SMILES for 5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-phenylimidazo[2,1-b][1,3]thiazole is Cc1ccc(-n2c(SCc3c(-c4ccccc4)nc4sccn34)nnc2-c2ccccc2)cc1C.
What is the InChIKey of 5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-phenylimidazo[2,1-b][1,3]thiazole?
The InChIKey is VXIBIESZCZBLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5S2/c1-19-13-14-23(17-20(19)2)33-26(22-11-7-4-8-12-22)30-31-28(33)35-18-24-25(21-9-5-3-6-10-21)29-27-32(24)15-16-34-27/h3-17H,18H2,1-2H3.
What are the key properties of 5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-phenylimidazo[2,1-b][1,3]thiazole?
5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-phenylimidazo[2,1-b][1,3]thiazole has a molecular weight of 493.66 g/mol, XLogP of 7.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-phenylimidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 4840821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).