2,2-bis[6-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]indol-1-yl]acetic acid

C42H30F6N4O4S2 — CID 87932750

IUPAC2,2-bis[6-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]indol-1-yl]acetic acid
SMILESCc1sc(-c2ccc(C(F)(F)F)cc2)nc1COc1ccc2ccn(C(C(=O)O)n3ccc4ccc(OCc5nc(-c6ccc(C(F)(F)F)cc6)sc5C)cc43)c2c1
InChIInChI=1S/C42H30F6N4O4S2/c1-23-33(49-37(57-23)27-3-9-29(10-4-27)41(43,44)45)21-55-31-13-7-25-15-17-51(35(25)19-31)39(40(53)54)52-18-16-26-8-14-32(20-36(26)52)56-22-34-24(2)58-38(50-34)28-5-11-30(12-6-28)42(46,47)48/h3-20,39H,21-22H2,1-2H3,(H,53,54)
InChIKeyWPZOIHPPBTYXTM-UHFFFAOYSA-N
MW832.85 g/mol
LogP11.79
Rot. Bonds11

About 2,2-bis[6-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]indol-1-yl]acetic acid

2,2-bis[6-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]indol-1-yl]acetic acid (PubChem CID 87932750) has the molecular formula C42H30F6N4O4S2 and a molecular weight of 832.85 g/mol. Its IUPAC name is 2,2-bis[6-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2,2-bis[6-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]indol-1-yl]acetic acid
PubChem CID87932750
Molecular FormulaC42H30F6N4O4S2
Molecular Weight832.85 g/mol
Exact Mass832.16
IUPAC Name2,2-bis[6-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]indol-1-yl]acetic acid
SMILESCc1sc(-c2ccc(C(F)(F)F)cc2)nc1COc1ccc2ccn(C(C(=O)O)n3ccc4ccc(OCc5nc(-c6ccc(C(F)(F)F)cc6)sc5C)cc43)c2c1
InChIInChI=1S/C42H30F6N4O4S2/c1-23-33(49-37(57-23)27-3-9-29(10-4-27)41(43,44)45)21-55-31-13-7-25-15-17-51(35(25)19-31)39(40(53)54)52-18-16-26-8-14-32(20-36(26)52)56-22-34-24(2)58-38(50-34)28-5-11-30(12-6-28)42(46,47)48/h3-20,39H,21-22H2,1-2H3,(H,53,54)
InChIKeyWPZOIHPPBTYXTM-UHFFFAOYSA-N
XLogP11.79
TPSA91.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.85
LogP ≤ 511.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[6-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]indol-1-yl]acetic acid?
The IUPAC name of 2,2-bis[6-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]indol-1-yl]acetic acid (CID 87932750) is 2,2-bis[6-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]indol-1-yl]acetic acid.
What is the SMILES notation for 2,2-bis[6-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]indol-1-yl]acetic acid?
The canonical SMILES for 2,2-bis[6-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]indol-1-yl]acetic acid is Cc1sc(-c2ccc(C(F)(F)F)cc2)nc1COc1ccc2ccn(C(C(=O)O)n3ccc4ccc(OCc5nc(-c6ccc(C(F)(F)F)cc6)sc5C)cc43)c2c1.
What is the InChIKey of 2,2-bis[6-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]indol-1-yl]acetic acid?
The InChIKey is WPZOIHPPBTYXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30F6N4O4S2/c1-23-33(49-37(57-23)27-3-9-29(10-4-27)41(43,44)45)21-55-31-13-7-25-15-17-51(35(25)19-31)39(40(53)54)52-18-16-26-8-14-32(20-36(26)52)56-22-34-24(2)58-38(50-34)28-5-11-30(12-6-28)42(46,47)48/h3-20,39H,21-22H2,1-2H3,(H,53,54).
What are the key properties of 2,2-bis[6-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]indol-1-yl]acetic acid?
2,2-bis[6-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]indol-1-yl]acetic acid has a molecular weight of 832.85 g/mol, XLogP of 11.79, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[6-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 87932750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).