ethane;2-[(4-fluorophenyl)sulfanylamino]-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol

C26H30FNO5S — CID 145072270

IUPACethane;2-[(4-fluorophenyl)sulfanylamino]-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
SMILESCC.COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c(NSc2ccc(F)cc2)c1O
InChIInChI=1S/C24H24FNO5S.C2H6/c1-28-19-12-7-16(22(23(19)27)26-32-18-10-8-17(25)9-11-18)6-5-15-13-20(29-2)24(31-4)21(14-15)30-3;1-2/h5-14,26-27H,1-4H3;1-2H3/b6-5-;
InChIKeyDFVZFMPGLIHFPU-YSMBQZINSA-N
MW487.59 g/mol
LogP6.88
Rot. Bonds9

About ethane;2-[(4-fluorophenyl)sulfanylamino]-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol

ethane;2-[(4-fluorophenyl)sulfanylamino]-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol (PubChem CID 145072270) has the molecular formula C26H30FNO5S and a molecular weight of 487.59 g/mol. Its IUPAC name is ethane;2-[(4-fluorophenyl)sulfanylamino]-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol.

Molecular Properties

Compound Nameethane;2-[(4-fluorophenyl)sulfanylamino]-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
PubChem CID145072270
Molecular FormulaC26H30FNO5S
Molecular Weight487.59 g/mol
Exact Mass487.18
IUPAC Nameethane;2-[(4-fluorophenyl)sulfanylamino]-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
SMILESCC.COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c(NSc2ccc(F)cc2)c1O
InChIInChI=1S/C24H24FNO5S.C2H6/c1-28-19-12-7-16(22(23(19)27)26-32-18-10-8-17(25)9-11-18)6-5-15-13-20(29-2)24(31-4)21(14-15)30-3;1-2/h5-14,26-27H,1-4H3;1-2H3/b6-5-;
InChIKeyDFVZFMPGLIHFPU-YSMBQZINSA-N
XLogP6.88
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.59
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)sulfanyl-2-fluoro-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 145072205
(E)-3-(4-fluorophenyl)-N-[2-hydroxy-3-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135360009
N-(3-aminophenyl)sulfanyl-2-fluoro-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 145072399
5-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]sulfanyl-2-methoxyphenol
CID 145072351
ethane;3-fluoro-2-methoxy-N-[3-(trifluoromethyl)phenyl]sulfanyl-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 145072385
5-[(E)-2-(4-fluoro-2-methoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 175460433
(E)-N-[2-hydroxy-3-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 135359983
(Z)-3-[2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one
CID 118495376
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 162666594
3-[2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diol
CID 69301541
3-[2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylpropan-1-one
CID 163812447
(Z)-1-(3-amino-4-methoxyphenyl)-3-[2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 118500949

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(4-fluorophenyl)sulfanylamino]-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol?
The IUPAC name of ethane;2-[(4-fluorophenyl)sulfanylamino]-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol (CID 145072270) is ethane;2-[(4-fluorophenyl)sulfanylamino]-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol.
What is the SMILES notation for ethane;2-[(4-fluorophenyl)sulfanylamino]-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol?
The canonical SMILES for ethane;2-[(4-fluorophenyl)sulfanylamino]-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol is CC.COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c(NSc2ccc(F)cc2)c1O.
What is the InChIKey of ethane;2-[(4-fluorophenyl)sulfanylamino]-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol?
The InChIKey is DFVZFMPGLIHFPU-YSMBQZINSA-N. The full InChI is InChI=1S/C24H24FNO5S.C2H6/c1-28-19-12-7-16(22(23(19)27)26-32-18-10-8-17(25)9-11-18)6-5-15-13-20(29-2)24(31-4)21(14-15)30-3;1-2/h5-14,26-27H,1-4H3;1-2H3/b6-5-;.
What are the key properties of ethane;2-[(4-fluorophenyl)sulfanylamino]-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol?
ethane;2-[(4-fluorophenyl)sulfanylamino]-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol has a molecular weight of 487.59 g/mol, XLogP of 6.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(4-fluorophenyl)sulfanylamino]-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol is sourced from PubChem (CID 145072270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).