2-[4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]acetic acid

C20H16F4N2O4S — CID 59179028

About 2-[4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]acetic acid

2-[4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]acetic acid (PubChem CID 59179028) has the molecular formula C20H16F4N2O4S and a molecular weight of 456.42 g/mol. Its IUPAC name is 2-[4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]acetic acid
• PubChem CID: 59179028
• Molecular Formula: C20H16F4N2O4S
• Molecular Weight: 456.42 g/mol
• Exact Mass: 456.08
• IUPAC Name: 2-[4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]acetic acid
• SMILES: O=C(O)Cc1ccc(N(Cc2cncs2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
• InChI: InChI=1S/C20H16F4N2O4S/c21-19(22)29-16-6-5-14(8-17(16)30-20(23)24)26(10-15-9-25-11-31-15)13-3-1-12(2-4-13)7-18(27)28/h1-6,8-9,11,19-20H,7,10H2,(H,27,28)
• InChIKey: SDMHHLSRUOXRPS-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.42
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]acetic acid?

The IUPAC name of 2-[4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]acetic acid (CID 59179028) is 2-[4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]acetic acid?

The canonical SMILES for 2-[4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]acetic acid is O=C(O)Cc1ccc(N(Cc2cncs2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1.

What is the InChIKey of 2-[4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]acetic acid?

The InChIKey is SDMHHLSRUOXRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N2O4S/c21-19(22)29-16-6-5-14(8-17(16)30-20(23)24)26(10-15-9-25-11-31-15)13-3-1-12(2-4-13)7-18(27)28/h1-6,8-9,11,19-20H,7,10H2,(H,27,28).

What are the key properties of 2-[4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]acetic acid?

2-[4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]acetic acid has a molecular weight of 456.42 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]acetic acid is sourced from PubChem (CID 59179028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).