(2Z,4E)-2-cyano-5-[5-(2,3,4,5,6-pentafluorophenyl)furan-2-yl]penta-2,4-dienethioamide

C16H7F5N2OS — CID 85470311

IUPAC(2Z,4E)-2-cyano-5-[5-(2,3,4,5,6-pentafluorophenyl)furan-2-yl]penta-2,4-dienethioamide
SMILESN#C/C(=C/C=C/c1ccc(-c2c(F)c(F)c(F)c(F)c2F)o1)C(N)=S
InChIInChI=1S/C16H7F5N2OS/c17-11-10(12(18)14(20)15(21)13(11)19)9-5-4-8(24-9)3-1-2-7(6-22)16(23)25/h1-5H,(H2,23,25)/b3-1+,7-2-
InChIKeyKHCQFVZAXULBJA-NFMCMQEZSA-N
MW370.30 g/mol
LogP4.39
Rot. Bonds4

About (2Z,4E)-2-cyano-5-[5-(2,3,4,5,6-pentafluorophenyl)furan-2-yl]penta-2,4-dienethioamide

(2Z,4E)-2-cyano-5-[5-(2,3,4,5,6-pentafluorophenyl)furan-2-yl]penta-2,4-dienethioamide (PubChem CID 85470311) has the molecular formula C16H7F5N2OS and a molecular weight of 370.30 g/mol. Its IUPAC name is (2Z,4E)-2-cyano-5-[5-(2,3,4,5,6-pentafluorophenyl)furan-2-yl]penta-2,4-dienethioamide.

Molecular Properties

Compound Name(2Z,4E)-2-cyano-5-[5-(2,3,4,5,6-pentafluorophenyl)furan-2-yl]penta-2,4-dienethioamide
PubChem CID85470311
Molecular FormulaC16H7F5N2OS
Molecular Weight370.30 g/mol
Exact Mass370.02
IUPAC Name(2Z,4E)-2-cyano-5-[5-(2,3,4,5,6-pentafluorophenyl)furan-2-yl]penta-2,4-dienethioamide
SMILESN#C/C(=C/C=C/c1ccc(-c2c(F)c(F)c(F)c(F)c2F)o1)C(N)=S
InChIInChI=1S/C16H7F5N2OS/c17-11-10(12(18)14(20)15(21)13(11)19)9-5-4-8(24-9)3-1-2-7(6-22)16(23)25/h1-5H,(H2,23,25)/b3-1+,7-2-
InChIKeyKHCQFVZAXULBJA-NFMCMQEZSA-N
XLogP4.39
TPSA62.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.30
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-cyano-5-[5-(2,3,4,5,6-pentafluorophenyl)furan-2-yl]penta-2,4-dienethioamide?
The IUPAC name of (2Z,4E)-2-cyano-5-[5-(2,3,4,5,6-pentafluorophenyl)furan-2-yl]penta-2,4-dienethioamide (CID 85470311) is (2Z,4E)-2-cyano-5-[5-(2,3,4,5,6-pentafluorophenyl)furan-2-yl]penta-2,4-dienethioamide.
What is the SMILES notation for (2Z,4E)-2-cyano-5-[5-(2,3,4,5,6-pentafluorophenyl)furan-2-yl]penta-2,4-dienethioamide?
The canonical SMILES for (2Z,4E)-2-cyano-5-[5-(2,3,4,5,6-pentafluorophenyl)furan-2-yl]penta-2,4-dienethioamide is N#C/C(=C/C=C/c1ccc(-c2c(F)c(F)c(F)c(F)c2F)o1)C(N)=S.
What is the InChIKey of (2Z,4E)-2-cyano-5-[5-(2,3,4,5,6-pentafluorophenyl)furan-2-yl]penta-2,4-dienethioamide?
The InChIKey is KHCQFVZAXULBJA-NFMCMQEZSA-N. The full InChI is InChI=1S/C16H7F5N2OS/c17-11-10(12(18)14(20)15(21)13(11)19)9-5-4-8(24-9)3-1-2-7(6-22)16(23)25/h1-5H,(H2,23,25)/b3-1+,7-2-.
What are the key properties of (2Z,4E)-2-cyano-5-[5-(2,3,4,5,6-pentafluorophenyl)furan-2-yl]penta-2,4-dienethioamide?
(2Z,4E)-2-cyano-5-[5-(2,3,4,5,6-pentafluorophenyl)furan-2-yl]penta-2,4-dienethioamide has a molecular weight of 370.30 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-cyano-5-[5-(2,3,4,5,6-pentafluorophenyl)furan-2-yl]penta-2,4-dienethioamide is sourced from PubChem (CID 85470311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).