ethane;4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzene-1,2-diol

C28H39F3N2O3S — CID 143328650

IUPACethane;4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzene-1,2-diol
SMILESCC.CC.CCCCCCCCOc1ccc(Nc2nc(-c3ccc(O)c(O)c3)cs2)cc1C(F)(F)F
InChIInChI=1S/C24H27F3N2O3S.2C2H6/c1-2-3-4-5-6-7-12-32-22-11-9-17(14-18(22)24(25,26)27)28-23-29-19(15-33-23)16-8-10-20(30)21(31)13-16;2*1-2/h8-11,13-15,30-31H,2-7,12H2,1H3,(H,28,29);2*1-2H3
InChIKeyMOPPUPGJTUKIJW-UHFFFAOYSA-N
MW540.69 g/mol
LogP9.78
Rot. Bonds11

About ethane;4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzene-1,2-diol

ethane;4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzene-1,2-diol (PubChem CID 143328650) has the molecular formula C28H39F3N2O3S and a molecular weight of 540.69 g/mol. Its IUPAC name is ethane;4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzene-1,2-diol.

Molecular Properties

Compound Nameethane;4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzene-1,2-diol
PubChem CID143328650
Molecular FormulaC28H39F3N2O3S
Molecular Weight540.69 g/mol
Exact Mass540.26
IUPAC Nameethane;4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzene-1,2-diol
SMILESCC.CC.CCCCCCCCOc1ccc(Nc2nc(-c3ccc(O)c(O)c3)cs2)cc1C(F)(F)F
InChIInChI=1S/C24H27F3N2O3S.2C2H6/c1-2-3-4-5-6-7-12-32-22-11-9-17(14-18(22)24(25,26)27)28-23-29-19(15-33-23)16-8-10-20(30)21(31)13-16;2*1-2/h8-11,13-15,30-31H,2-7,12H2,1H3,(H,28,29);2*1-2H3
InChIKeyMOPPUPGJTUKIJW-UHFFFAOYSA-N
XLogP9.78
TPSA74.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.69
LogP ≤ 59.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzenesulfonamide
CID 58791906
4-(6-fluoro-3-pyridinyl)-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 58791211
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine
CID 58791233
4-(6-chloro-5-methyl-3-pyridinyl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 58791870
4-(1-hydroxypyridin-1-ium-3-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 143328657
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-1,3-thiazol-2-amine
CID 58791436
methyl-[5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]carbamic acid
CID 87424031
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-(5-phenylthiophen-2-yl)-1,3-thiazol-2-amine
CID 87078100
N-cyclopropyl-5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide
CID 58791917
4-(2-chlorophenyl)-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 58791993
2-[5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid
CID 58791490
5-[2-[3-(1,1-difluoroethyl)-4-octoxyanilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one
CID 58791999

Frequently Asked Questions

What is the IUPAC name of ethane;4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzene-1,2-diol?
The IUPAC name of ethane;4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzene-1,2-diol (CID 143328650) is ethane;4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzene-1,2-diol.
What is the SMILES notation for ethane;4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzene-1,2-diol?
The canonical SMILES for ethane;4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzene-1,2-diol is CC.CC.CCCCCCCCOc1ccc(Nc2nc(-c3ccc(O)c(O)c3)cs2)cc1C(F)(F)F.
What is the InChIKey of ethane;4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzene-1,2-diol?
The InChIKey is MOPPUPGJTUKIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O3S.2C2H6/c1-2-3-4-5-6-7-12-32-22-11-9-17(14-18(22)24(25,26)27)28-23-29-19(15-33-23)16-8-10-20(30)21(31)13-16;2*1-2/h8-11,13-15,30-31H,2-7,12H2,1H3,(H,28,29);2*1-2H3.
What are the key properties of ethane;4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzene-1,2-diol?
ethane;4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzene-1,2-diol has a molecular weight of 540.69 g/mol, XLogP of 9.78, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzene-1,2-diol is sourced from PubChem (CID 143328650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).