4-[(E)-2-cyano-3-(2-methylsulfanylphenothiazin-10-yl)-3-oxoprop-1-enyl]benzonitrile

C24H15N3OS2 — CID 169426036

IUPAC4-[(E)-2-cyano-3-(2-methylsulfanylphenothiazin-10-yl)-3-oxoprop-1-enyl]benzonitrile
SMILESCSc1ccc2c(c1)N(C(=O)/C(C#N)=C/c1ccc(C#N)cc1)c1ccccc1S2
InChIInChI=1S/C24H15N3OS2/c1-29-19-10-11-23-21(13-19)27(20-4-2-3-5-22(20)30-23)24(28)18(15-26)12-16-6-8-17(14-25)9-7-16/h2-13H,1H3/b18-12+
InChIKeyINZKDTRSBPRJDR-LDADJPATSA-N
MW425.54 g/mol
LogP6.02
Rot. Bonds3

About 4-[(E)-2-cyano-3-(2-methylsulfanylphenothiazin-10-yl)-3-oxoprop-1-enyl]benzonitrile

4-[(E)-2-cyano-3-(2-methylsulfanylphenothiazin-10-yl)-3-oxoprop-1-enyl]benzonitrile (PubChem CID 169426036) has the molecular formula C24H15N3OS2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 4-[(E)-2-cyano-3-(2-methylsulfanylphenothiazin-10-yl)-3-oxoprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-2-cyano-3-(2-methylsulfanylphenothiazin-10-yl)-3-oxoprop-1-enyl]benzonitrile
PubChem CID169426036
Molecular FormulaC24H15N3OS2
Molecular Weight425.54 g/mol
Exact Mass425.07
IUPAC Name4-[(E)-2-cyano-3-(2-methylsulfanylphenothiazin-10-yl)-3-oxoprop-1-enyl]benzonitrile
SMILESCSc1ccc2c(c1)N(C(=O)/C(C#N)=C/c1ccc(C#N)cc1)c1ccccc1S2
InChIInChI=1S/C24H15N3OS2/c1-29-19-10-11-23-21(13-19)27(20-4-2-3-5-22(20)30-23)24(28)18(15-26)12-16-6-8-17(14-25)9-7-16/h2-13H,1H3/b18-12+
InChIKeyINZKDTRSBPRJDR-LDADJPATSA-N
XLogP6.02
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.54
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

(E)-3-[4-(dimethylamino)phenyl]-2-(2-methylsulfanylphenothiazine-10-carbonyl)prop-2-enenitrile
CID 169451234
(E)-3-(1,3-benzodioxol-5-yl)-2-(phenothiazine-10-carbonyl)prop-2-enenitrile
CID 2352846
2-cyano-3-(10-ethylphenothiazin-3-yl)prop-2-enamide
CID 157467296
2-cyano-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 2732895
4-[(E)-2-cyano-3-(3,5-dimethylpyrazol-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 126384661
4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 5388647
propan-2-yl 2-cyano-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 4806314
(Z)-2-cyano-3-[4-[5-(10-methylphenothiazin-3-yl)thieno[3,2-b]thiophen-2-yl]phenyl]prop-2-enoic acid
CID 171365975
(Z)-2-cyano-N-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 124661262
(Z)-2-cyano-3-(4-cyanophenyl)-N-ethylprop-2-enamide
CID 70588049
(E)-2-cyano-3-(4-cyanophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 18775922
(Z)-3-[4-[4-(1,3-benzodithiol-2-ylidenemethyl)phenyl]phenyl]-2-cyanoprop-2-enoic acid
CID 177389187

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-cyano-3-(2-methylsulfanylphenothiazin-10-yl)-3-oxoprop-1-enyl]benzonitrile?
The IUPAC name of 4-[(E)-2-cyano-3-(2-methylsulfanylphenothiazin-10-yl)-3-oxoprop-1-enyl]benzonitrile (CID 169426036) is 4-[(E)-2-cyano-3-(2-methylsulfanylphenothiazin-10-yl)-3-oxoprop-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-2-cyano-3-(2-methylsulfanylphenothiazin-10-yl)-3-oxoprop-1-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-2-cyano-3-(2-methylsulfanylphenothiazin-10-yl)-3-oxoprop-1-enyl]benzonitrile is CSc1ccc2c(c1)N(C(=O)/C(C#N)=C/c1ccc(C#N)cc1)c1ccccc1S2.
What is the InChIKey of 4-[(E)-2-cyano-3-(2-methylsulfanylphenothiazin-10-yl)-3-oxoprop-1-enyl]benzonitrile?
The InChIKey is INZKDTRSBPRJDR-LDADJPATSA-N. The full InChI is InChI=1S/C24H15N3OS2/c1-29-19-10-11-23-21(13-19)27(20-4-2-3-5-22(20)30-23)24(28)18(15-26)12-16-6-8-17(14-25)9-7-16/h2-13H,1H3/b18-12+.
What are the key properties of 4-[(E)-2-cyano-3-(2-methylsulfanylphenothiazin-10-yl)-3-oxoprop-1-enyl]benzonitrile?
4-[(E)-2-cyano-3-(2-methylsulfanylphenothiazin-10-yl)-3-oxoprop-1-enyl]benzonitrile has a molecular weight of 425.54 g/mol, XLogP of 6.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-cyano-3-(2-methylsulfanylphenothiazin-10-yl)-3-oxoprop-1-enyl]benzonitrile is sourced from PubChem (CID 169426036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).