[(Z)-1-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]-4-iminopent-2-en-2-yl]oxidanium

C19H21F2N2O2S+ — CID 163940035

IUPAC[(Z)-1-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]-4-iminopent-2-en-2-yl]oxidanium
SMILES[H]/N=C(C)/C=C(\[OH2+])COc1c(F)cc(-c2cccc(SC(C)C)n2)cc1F
InChIInChI=1S/C19H20F2N2O2S/c1-11(2)26-18-6-4-5-17(23-18)13-8-15(20)19(16(21)9-13)25-10-14(24)7-12(3)22/h4-9,11,22,24H,10H2,1-3H3/p+1/b14-7-,22-12+
InChIKeyRQEXHYPZMPUMON-PFIKJKKTSA-O
MW379.45 g/mol
LogP4.55
Rot. Bonds7

About [(Z)-1-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]-4-iminopent-2-en-2-yl]oxidanium

[(Z)-1-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]-4-iminopent-2-en-2-yl]oxidanium (PubChem CID 163940035) has the molecular formula C19H21F2N2O2S+ and a molecular weight of 379.45 g/mol. Its IUPAC name is [(Z)-1-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]-4-iminopent-2-en-2-yl]oxidanium.

Molecular Properties

Compound Name[(Z)-1-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]-4-iminopent-2-en-2-yl]oxidanium
PubChem CID163940035
Molecular FormulaC19H21F2N2O2S+
Molecular Weight379.45 g/mol
Exact Mass379.13
IUPAC Name[(Z)-1-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]-4-iminopent-2-en-2-yl]oxidanium
SMILES[H]/N=C(C)/C=C(\[OH2+])COc1c(F)cc(-c2cccc(SC(C)C)n2)cc1F
InChIInChI=1S/C19H20F2N2O2S/c1-11(2)26-18-6-4-5-17(23-18)13-8-15(20)19(16(21)9-13)25-10-14(24)7-12(3)22/h4-9,11,22,24H,10H2,1-3H3/p+1/b14-7-,22-12+
InChIKeyRQEXHYPZMPUMON-PFIKJKKTSA-O
XLogP4.55
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[6-(4-butoxyphenyl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanylacetic Acid
CID 2139032
2-{[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}-N-phenylacetamide
CID 3408184
N-[[2,6-bis(methylsulfanyl)-4-pyridinyl]-(4-methoxyphenyl)methylidene]hydroxylamine
CID 162650517
2-[3-Cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanylacetic acid
CID 1081226
US11261186, Example 540
CID 121447319
US11261186, Example 70
CID 121447331
Ethyl {[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetate
CID 1081224
Ethyl {[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetate
CID 4106317
2-Ethylsulfanyl-6-(4-methoxy-phenyl)-nicotinonitrile
CID 653669
2-(Ethylthio)-4,6-bis(4-methoxyphenyl)nicotinonitrile
CID 1067657
2-(Ethylthio)-6-(4-methoxyphenyl)-4-phenylnicotinonitrile
CID 1645174
2-{[3-Cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetic acid
CID 2056566

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]-4-iminopent-2-en-2-yl]oxidanium?
The IUPAC name of [(Z)-1-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]-4-iminopent-2-en-2-yl]oxidanium (CID 163940035) is [(Z)-1-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]-4-iminopent-2-en-2-yl]oxidanium.
What is the SMILES notation for [(Z)-1-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]-4-iminopent-2-en-2-yl]oxidanium?
The canonical SMILES for [(Z)-1-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]-4-iminopent-2-en-2-yl]oxidanium is [H]/N=C(C)/C=C(\[OH2+])COc1c(F)cc(-c2cccc(SC(C)C)n2)cc1F.
What is the InChIKey of [(Z)-1-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]-4-iminopent-2-en-2-yl]oxidanium?
The InChIKey is RQEXHYPZMPUMON-PFIKJKKTSA-O. The full InChI is InChI=1S/C19H20F2N2O2S/c1-11(2)26-18-6-4-5-17(23-18)13-8-15(20)19(16(21)9-13)25-10-14(24)7-12(3)22/h4-9,11,22,24H,10H2,1-3H3/p+1/b14-7-,22-12+.
What are the key properties of [(Z)-1-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]-4-iminopent-2-en-2-yl]oxidanium?
[(Z)-1-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]-4-iminopent-2-en-2-yl]oxidanium has a molecular weight of 379.45 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]-4-iminopent-2-en-2-yl]oxidanium is sourced from PubChem (CID 163940035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).