(E)-3-(4-methylphenyl)-2-(2-methylsulfanylphenothiazine-10-carbonyl)prop-2-enenitrile

C24H18N2OS2 — CID 168859827

IUPAC(E)-3-(4-methylphenyl)-2-(2-methylsulfanylphenothiazine-10-carbonyl)prop-2-enenitrile
SMILESCSc1ccc2c(c1)N(C(=O)/C(C#N)=C/c1ccc(C)cc1)c1ccccc1S2
InChIInChI=1S/C24H18N2OS2/c1-16-7-9-17(10-8-16)13-18(15-25)24(27)26-20-5-3-4-6-22(20)29-23-12-11-19(28-2)14-21(23)26/h3-14H,1-2H3/b18-13+
InChIKeyGJNPQGLZCTXHEZ-QGOAFFKASA-N
MW414.56 g/mol
LogP6.45
Rot. Bonds3

About (E)-3-(4-methylphenyl)-2-(2-methylsulfanylphenothiazine-10-carbonyl)prop-2-enenitrile

(E)-3-(4-methylphenyl)-2-(2-methylsulfanylphenothiazine-10-carbonyl)prop-2-enenitrile (PubChem CID 168859827) has the molecular formula C24H18N2OS2 and a molecular weight of 414.56 g/mol. Its IUPAC name is (E)-3-(4-methylphenyl)-2-(2-methylsulfanylphenothiazine-10-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-methylphenyl)-2-(2-methylsulfanylphenothiazine-10-carbonyl)prop-2-enenitrile
PubChem CID168859827
Molecular FormulaC24H18N2OS2
Molecular Weight414.56 g/mol
Exact Mass414.09
IUPAC Name(E)-3-(4-methylphenyl)-2-(2-methylsulfanylphenothiazine-10-carbonyl)prop-2-enenitrile
SMILESCSc1ccc2c(c1)N(C(=O)/C(C#N)=C/c1ccc(C)cc1)c1ccccc1S2
InChIInChI=1S/C24H18N2OS2/c1-16-7-9-17(10-8-16)13-18(15-25)24(27)26-20-5-3-4-6-22(20)29-23-12-11-19(28-2)14-21(23)26/h3-14H,1-2H3/b18-13+
InChIKeyGJNPQGLZCTXHEZ-QGOAFFKASA-N
XLogP6.45
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.56
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylphenyl)-2-(2-methylsulfanylphenothiazine-10-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-methylphenyl)-2-(2-methylsulfanylphenothiazine-10-carbonyl)prop-2-enenitrile (CID 168859827) is (E)-3-(4-methylphenyl)-2-(2-methylsulfanylphenothiazine-10-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-methylphenyl)-2-(2-methylsulfanylphenothiazine-10-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-methylphenyl)-2-(2-methylsulfanylphenothiazine-10-carbonyl)prop-2-enenitrile is CSc1ccc2c(c1)N(C(=O)/C(C#N)=C/c1ccc(C)cc1)c1ccccc1S2.
What is the InChIKey of (E)-3-(4-methylphenyl)-2-(2-methylsulfanylphenothiazine-10-carbonyl)prop-2-enenitrile?
The InChIKey is GJNPQGLZCTXHEZ-QGOAFFKASA-N. The full InChI is InChI=1S/C24H18N2OS2/c1-16-7-9-17(10-8-16)13-18(15-25)24(27)26-20-5-3-4-6-22(20)29-23-12-11-19(28-2)14-21(23)26/h3-14H,1-2H3/b18-13+.
What are the key properties of (E)-3-(4-methylphenyl)-2-(2-methylsulfanylphenothiazine-10-carbonyl)prop-2-enenitrile?
(E)-3-(4-methylphenyl)-2-(2-methylsulfanylphenothiazine-10-carbonyl)prop-2-enenitrile has a molecular weight of 414.56 g/mol, XLogP of 6.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylphenyl)-2-(2-methylsulfanylphenothiazine-10-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 168859827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).