(2E)-2-[(6E)-6-(4,5-diethyl-3-methyl-1,3-thiazol-2-ylidene)anthracen-2-ylidene]-3-iminopropanenitrile

C25H23N3S — CID 122486085

IUPAC(2E)-2-[(6E)-6-(4,5-diethyl-3-methyl-1,3-thiazol-2-ylidene)anthracen-2-ylidene]-3-iminopropanenitrile
SMILES[H]/N=C/C(C#N)=c1/ccc2cc3c/c(=C4/SC(CC)=C(CC)N4C)ccc3cc2c1
InChIInChI=1S/C25H23N3S/c1-4-23-24(5-2)29-25(28(23)3)19-9-8-17-10-20-12-18(22(14-26)15-27)7-6-16(20)11-21(17)13-19/h6-14,26H,4-5H2,1-3H3/b22-18+,25-19+,26-14+
InChIKeyPLHLZYGQWMPAML-BCRWONRRSA-N
MW397.55 g/mol
LogP5.09
Rot. Bonds3

About (2E)-2-[(6E)-6-(4,5-diethyl-3-methyl-1,3-thiazol-2-ylidene)anthracen-2-ylidene]-3-iminopropanenitrile

(2E)-2-[(6E)-6-(4,5-diethyl-3-methyl-1,3-thiazol-2-ylidene)anthracen-2-ylidene]-3-iminopropanenitrile (PubChem CID 122486085) has the molecular formula C25H23N3S and a molecular weight of 397.55 g/mol. Its IUPAC name is (2E)-2-[(6E)-6-(4,5-diethyl-3-methyl-1,3-thiazol-2-ylidene)anthracen-2-ylidene]-3-iminopropanenitrile.

Molecular Properties

Compound Name(2E)-2-[(6E)-6-(4,5-diethyl-3-methyl-1,3-thiazol-2-ylidene)anthracen-2-ylidene]-3-iminopropanenitrile
PubChem CID122486085
Molecular FormulaC25H23N3S
Molecular Weight397.55 g/mol
Exact Mass397.16
IUPAC Name(2E)-2-[(6E)-6-(4,5-diethyl-3-methyl-1,3-thiazol-2-ylidene)anthracen-2-ylidene]-3-iminopropanenitrile
SMILES[H]/N=C/C(C#N)=c1/ccc2cc3c/c(=C4/SC(CC)=C(CC)N4C)ccc3cc2c1
InChIInChI=1S/C25H23N3S/c1-4-23-24(5-2)29-25(28(23)3)19-9-8-17-10-20-12-18(22(14-26)15-27)7-6-16(20)11-21(17)13-19/h6-14,26H,4-5H2,1-3H3/b22-18+,25-19+,26-14+
InChIKeyPLHLZYGQWMPAML-BCRWONRRSA-N
XLogP5.09
TPSA50.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.55
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(6E)-6-(4,5-diethyl-3-methyl-1,3-thiazol-2-ylidene)anthracen-2-ylidene]-3-iminopropanenitrile?
The IUPAC name of (2E)-2-[(6E)-6-(4,5-diethyl-3-methyl-1,3-thiazol-2-ylidene)anthracen-2-ylidene]-3-iminopropanenitrile (CID 122486085) is (2E)-2-[(6E)-6-(4,5-diethyl-3-methyl-1,3-thiazol-2-ylidene)anthracen-2-ylidene]-3-iminopropanenitrile.
What is the SMILES notation for (2E)-2-[(6E)-6-(4,5-diethyl-3-methyl-1,3-thiazol-2-ylidene)anthracen-2-ylidene]-3-iminopropanenitrile?
The canonical SMILES for (2E)-2-[(6E)-6-(4,5-diethyl-3-methyl-1,3-thiazol-2-ylidene)anthracen-2-ylidene]-3-iminopropanenitrile is [H]/N=C/C(C#N)=c1/ccc2cc3c/c(=C4/SC(CC)=C(CC)N4C)ccc3cc2c1.
What is the InChIKey of (2E)-2-[(6E)-6-(4,5-diethyl-3-methyl-1,3-thiazol-2-ylidene)anthracen-2-ylidene]-3-iminopropanenitrile?
The InChIKey is PLHLZYGQWMPAML-BCRWONRRSA-N. The full InChI is InChI=1S/C25H23N3S/c1-4-23-24(5-2)29-25(28(23)3)19-9-8-17-10-20-12-18(22(14-26)15-27)7-6-16(20)11-21(17)13-19/h6-14,26H,4-5H2,1-3H3/b22-18+,25-19+,26-14+.
What are the key properties of (2E)-2-[(6E)-6-(4,5-diethyl-3-methyl-1,3-thiazol-2-ylidene)anthracen-2-ylidene]-3-iminopropanenitrile?
(2E)-2-[(6E)-6-(4,5-diethyl-3-methyl-1,3-thiazol-2-ylidene)anthracen-2-ylidene]-3-iminopropanenitrile has a molecular weight of 397.55 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(6E)-6-(4,5-diethyl-3-methyl-1,3-thiazol-2-ylidene)anthracen-2-ylidene]-3-iminopropanenitrile is sourced from PubChem (CID 122486085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).