3-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one

C30H27FN2O8S2 — CID 141479021

About 3-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one

3-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one (PubChem CID 141479021) has the molecular formula C30H27FN2O8S2 and a molecular weight of 626.68 g/mol. Its IUPAC name is 3-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one.

Molecular Properties

• Compound Name: 3-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
• PubChem CID: 141479021
• Molecular Formula: C30H27FN2O8S2
• Molecular Weight: 626.68 g/mol
• Exact Mass: 626.12
• IUPAC Name: 3-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
• SMILES: COc1cc(OC)c2c(=O)c(OCc3nnc(SCc4ccccc4F)s3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
• InChI: InChI=1S/C30H27FN2O8S2/c1-35-18-12-20(36-2)25-21(13-18)41-27(17-10-22(37-3)28(39-5)23(11-17)38-4)29(26(25)34)40-14-24-32-33-30(43-24)42-15-16-8-6-7-9-19(16)31/h6-13H,14-15H2,1-5H3
• InChIKey: PEYBPTBWFAJVER-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 111.37 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	626.68
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one?

The IUPAC name of 3-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one (CID 141479021) is 3-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one.

What is the SMILES notation for 3-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one?

The canonical SMILES for 3-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one is COc1cc(OC)c2c(=O)c(OCc3nnc(SCc4ccccc4F)s3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1.

What is the InChIKey of 3-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one?

The InChIKey is PEYBPTBWFAJVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN2O8S2/c1-35-18-12-20(36-2)25-21(13-18)41-27(17-10-22(37-3)28(39-5)23(11-17)38-4)29(26(25)34)40-14-24-32-33-30(43-24)42-15-16-8-6-7-9-19(16)31/h6-13H,14-15H2,1-5H3.

What are the key properties of 3-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one?

3-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one has a molecular weight of 626.68 g/mol, XLogP of 6.36, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one is sourced from PubChem (CID 141479021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).