(Z,5Z)-5-(4-fluorophenyl)-3-methylsulfanyl-5-(2-oxo-1H-indol-3-ylidene)pent-2-enenitrile

C20H15FN2OS — CID 71724048

IUPAC(Z,5Z)-5-(4-fluorophenyl)-3-methylsulfanyl-5-(2-oxo-1H-indol-3-ylidene)pent-2-enenitrile
SMILESCS/C(=C\C#N)C/C(=C1/C(=O)Nc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C20H15FN2OS/c1-25-15(10-11-22)12-17(13-6-8-14(21)9-7-13)19-16-4-2-3-5-18(16)23-20(19)24/h2-10H,12H2,1H3,(H,23,24)/b15-10-,19-17-
InChIKeyGRLPSJWBRAOXJU-VUDPKCRPSA-N
MW350.42 g/mol
LogP4.85
Rot. Bonds4

About (Z,5Z)-5-(4-fluorophenyl)-3-methylsulfanyl-5-(2-oxo-1H-indol-3-ylidene)pent-2-enenitrile

(Z,5Z)-5-(4-fluorophenyl)-3-methylsulfanyl-5-(2-oxo-1H-indol-3-ylidene)pent-2-enenitrile (PubChem CID 71724048) has the molecular formula C20H15FN2OS and a molecular weight of 350.42 g/mol. Its IUPAC name is (Z,5Z)-5-(4-fluorophenyl)-3-methylsulfanyl-5-(2-oxo-1H-indol-3-ylidene)pent-2-enenitrile.

Molecular Properties

Compound Name(Z,5Z)-5-(4-fluorophenyl)-3-methylsulfanyl-5-(2-oxo-1H-indol-3-ylidene)pent-2-enenitrile
PubChem CID71724048
Molecular FormulaC20H15FN2OS
Molecular Weight350.42 g/mol
Exact Mass350.09
IUPAC Name(Z,5Z)-5-(4-fluorophenyl)-3-methylsulfanyl-5-(2-oxo-1H-indol-3-ylidene)pent-2-enenitrile
SMILESCS/C(=C\C#N)C/C(=C1/C(=O)Nc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C20H15FN2OS/c1-25-15(10-11-22)12-17(13-6-8-14(21)9-7-13)19-16-4-2-3-5-18(16)23-20(19)24/h2-10H,12H2,1H3,(H,23,24)/b15-10-,19-17-
InChIKeyGRLPSJWBRAOXJU-VUDPKCRPSA-N
XLogP4.85
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,5Z)-5-(4-fluorophenyl)-3-methylsulfanyl-5-(2-oxo-1H-indol-3-ylidene)pent-2-enenitrile?
The IUPAC name of (Z,5Z)-5-(4-fluorophenyl)-3-methylsulfanyl-5-(2-oxo-1H-indol-3-ylidene)pent-2-enenitrile (CID 71724048) is (Z,5Z)-5-(4-fluorophenyl)-3-methylsulfanyl-5-(2-oxo-1H-indol-3-ylidene)pent-2-enenitrile.
What is the SMILES notation for (Z,5Z)-5-(4-fluorophenyl)-3-methylsulfanyl-5-(2-oxo-1H-indol-3-ylidene)pent-2-enenitrile?
The canonical SMILES for (Z,5Z)-5-(4-fluorophenyl)-3-methylsulfanyl-5-(2-oxo-1H-indol-3-ylidene)pent-2-enenitrile is CS/C(=C\C#N)C/C(=C1/C(=O)Nc2ccccc21)c1ccc(F)cc1.
What is the InChIKey of (Z,5Z)-5-(4-fluorophenyl)-3-methylsulfanyl-5-(2-oxo-1H-indol-3-ylidene)pent-2-enenitrile?
The InChIKey is GRLPSJWBRAOXJU-VUDPKCRPSA-N. The full InChI is InChI=1S/C20H15FN2OS/c1-25-15(10-11-22)12-17(13-6-8-14(21)9-7-13)19-16-4-2-3-5-18(16)23-20(19)24/h2-10H,12H2,1H3,(H,23,24)/b15-10-,19-17-.
What are the key properties of (Z,5Z)-5-(4-fluorophenyl)-3-methylsulfanyl-5-(2-oxo-1H-indol-3-ylidene)pent-2-enenitrile?
(Z,5Z)-5-(4-fluorophenyl)-3-methylsulfanyl-5-(2-oxo-1H-indol-3-ylidene)pent-2-enenitrile has a molecular weight of 350.42 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,5Z)-5-(4-fluorophenyl)-3-methylsulfanyl-5-(2-oxo-1H-indol-3-ylidene)pent-2-enenitrile is sourced from PubChem (CID 71724048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).