2,2-difluoro-2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylacetic acid

C22H18F5NO4S2 — CID 10152577

IUPAC2,2-difluoro-2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylacetic acid
SMILESCOc1cc(SC(F)(F)C(=O)O)c(C)cc1OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C
InChIInChI=1S/C22H18F5NO4S2/c1-11-8-16(15(31-3)9-17(11)34-22(26,27)20(29)30)32-10-18-12(2)28-19(33-18)13-4-6-14(7-5-13)21(23,24)25/h4-9H,10H2,1-3H3,(H,29,30)
InChIKeyNABVXOJDCAFYIK-UHFFFAOYSA-N
MW519.51 g/mol
LogP6.80
Rot. Bonds8

About 2,2-difluoro-2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylacetic acid

2,2-difluoro-2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylacetic acid (PubChem CID 10152577) has the molecular formula C22H18F5NO4S2 and a molecular weight of 519.51 g/mol. Its IUPAC name is 2,2-difluoro-2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylacetic acid
PubChem CID10152577
Molecular FormulaC22H18F5NO4S2
Molecular Weight519.51 g/mol
Exact Mass519.06
IUPAC Name2,2-difluoro-2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylacetic acid
SMILESCOc1cc(SC(F)(F)C(=O)O)c(C)cc1OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C
InChIInChI=1S/C22H18F5NO4S2/c1-11-8-16(15(31-3)9-17(11)34-22(26,27)20(29)30)32-10-18-12(2)28-19(33-18)13-4-6-14(7-5-13)21(23,24)25/h4-9H,10H2,1-3H3,(H,29,30)
InChIKeyNABVXOJDCAFYIK-UHFFFAOYSA-N
XLogP6.80
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.51
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-methoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 22728020
3-[2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]benzoic acid
CID 23122311
3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-pyrrol-1-ylpropanoic acid
CID 10238968
5-[[2,4-dimethyl-5-[(Z)-prop-1-enyl]phenoxy]methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 143069113
2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1H-isoindol-1-yl]acetic acid
CID 58942901
2,2-dideuterio-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 155517891
4-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]butan-2-one
CID 20720988
methyl 3-[2,6-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-ethoxypropanoate
CID 68616602
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
CID 32949875
methyl 2-amino-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoate
CID 170883578
(E)-4-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]but-3-en-2-one
CID 20720987
ethyl 3-[2,5-dimethoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]propanoate
CID 59113653

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylacetic acid?
The IUPAC name of 2,2-difluoro-2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylacetic acid (CID 10152577) is 2,2-difluoro-2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2,2-difluoro-2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylacetic acid?
The canonical SMILES for 2,2-difluoro-2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylacetic acid is COc1cc(SC(F)(F)C(=O)O)c(C)cc1OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C.
What is the InChIKey of 2,2-difluoro-2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylacetic acid?
The InChIKey is NABVXOJDCAFYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F5NO4S2/c1-11-8-16(15(31-3)9-17(11)34-22(26,27)20(29)30)32-10-18-12(2)28-19(33-18)13-4-6-14(7-5-13)21(23,24)25/h4-9H,10H2,1-3H3,(H,29,30).
What are the key properties of 2,2-difluoro-2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylacetic acid?
2,2-difluoro-2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylacetic acid has a molecular weight of 519.51 g/mol, XLogP of 6.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylacetic acid is sourced from PubChem (CID 10152577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).