(E)-3-[4-(diethylamino)phenyl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile

C21H25N3S — CID 6180804

IUPAC(E)-3-[4-(diethylamino)phenyl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile
SMILESCCN(CC)c1ccc(/C=C(\C#N)c2nc3c(s2)CC(C)CC3)cc1
InChIInChI=1S/C21H25N3S/c1-4-24(5-2)18-9-7-16(8-10-18)13-17(14-22)21-23-19-11-6-15(3)12-20(19)25-21/h7-10,13,15H,4-6,11-12H2,1-3H3/b17-13+
InChIKeyUOXMXWLDJPUPDE-GHRIWEEISA-N
MW351.52 g/mol
LogP5.18
Rot. Bonds5

About (E)-3-[4-(diethylamino)phenyl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile

(E)-3-[4-(diethylamino)phenyl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile (PubChem CID 6180804) has the molecular formula C21H25N3S and a molecular weight of 351.52 g/mol. Its IUPAC name is (E)-3-[4-(diethylamino)phenyl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-(diethylamino)phenyl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile
PubChem CID6180804
Molecular FormulaC21H25N3S
Molecular Weight351.52 g/mol
Exact Mass351.18
IUPAC Name(E)-3-[4-(diethylamino)phenyl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile
SMILESCCN(CC)c1ccc(/C=C(\C#N)c2nc3c(s2)CC(C)CC3)cc1
InChIInChI=1S/C21H25N3S/c1-4-24(5-2)18-9-7-16(8-10-18)13-17(14-22)21-23-19-11-6-15(3)12-20(19)25-21/h7-10,13,15H,4-6,11-12H2,1-3H3/b17-13+
InChIKeyUOXMXWLDJPUPDE-GHRIWEEISA-N
XLogP5.18
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.52
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-(p-Dimethylaminostyryl)benzothiazole
CID 5378081
Thioflavin T
CID 16953
4-(1,3-benzothiazol-2-yl)-N,N-dimethylaniline
CID 95755
Benzenamine, N,N-dimethyl-4-(6-methyl-2-benzothiazolyl)-
CID 82450
4-(6-fluoro-1,3-benzothiazol-2-yl)-N,N-dimethylaniline
CID 46207983
Styryl 7
CID 1549069
2-(4-(Dimethylamino)phenyl)-3,6-dimethyl-1,3-benzothiazol-3-ium
CID 16954
2-(4'-Dimethylaminophenyl)-6-[125I]iodobenzothiazole
CID 10339601
4-(6-Iodobenzo[d]thiazol-2-yl)-N,N-dimethylaniline
CID 10547782
Exciton
CID 5281952
2-[(1,6-Dimethylquinolin-2-ylidene)methyl]-3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium
CID 4649033
2-(4-(Dimethylamino)styryl)-3-methylbenzo(d)thiazol-3-ium
CID 5473542

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(diethylamino)phenyl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-[4-(diethylamino)phenyl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile (CID 6180804) is (E)-3-[4-(diethylamino)phenyl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-(diethylamino)phenyl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-(diethylamino)phenyl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile is CCN(CC)c1ccc(/C=C(\C#N)c2nc3c(s2)CC(C)CC3)cc1.
What is the InChIKey of (E)-3-[4-(diethylamino)phenyl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile?
The InChIKey is UOXMXWLDJPUPDE-GHRIWEEISA-N. The full InChI is InChI=1S/C21H25N3S/c1-4-24(5-2)18-9-7-16(8-10-18)13-17(14-22)21-23-19-11-6-15(3)12-20(19)25-21/h7-10,13,15H,4-6,11-12H2,1-3H3/b17-13+.
What are the key properties of (E)-3-[4-(diethylamino)phenyl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile?
(E)-3-[4-(diethylamino)phenyl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile has a molecular weight of 351.52 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(diethylamino)phenyl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 6180804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).