N,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline

C24H22N2S — CID 25212461

IUPACN,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline
SMILESCc1ccc2nc(-c3ccc(/C=C/c4ccc(N(C)C)cc4)cc3)sc2c1
InChIInChI=1S/C24H22N2S/c1-17-4-15-22-23(16-17)27-24(25-22)20-11-7-18(8-12-20)5-6-19-9-13-21(14-10-19)26(2)3/h4-16H,1-3H3/b6-5+
InChIKeyDFQHNRAIEXCYOS-AATRIKPKSA-N
MW370.52 g/mol
LogP6.51
Rot. Bonds4

About N,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline

N,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline (PubChem CID 25212461) has the molecular formula C24H22N2S and a molecular weight of 370.52 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline
PubChem CID25212461
Molecular FormulaC24H22N2S
Molecular Weight370.52 g/mol
Exact Mass370.15
IUPAC NameN,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline
SMILESCc1ccc2nc(-c3ccc(/C=C/c4ccc(N(C)C)cc4)cc3)sc2c1
InChIInChI=1S/C24H22N2S/c1-17-4-15-22-23(16-17)27-24(25-22)20-11-7-18(8-12-20)5-6-19-9-13-21(14-10-19)26(2)3/h4-16H,1-3H3/b6-5+
InChIKeyDFQHNRAIEXCYOS-AATRIKPKSA-N
XLogP6.51
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.52
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(diethoxyphosphorylmethyl)phenyl]-6-methyl-1,3-benzothiazole;4-(dimethylamino)benzaldehyde;N,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline;methane
CID 158148314
sodium 4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]benzenesulfonate
CID 58342191
3-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenol
CID 67238148
3-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenol
CID 58342006
6-methyl-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole
CID 58342056
1,1,1-trifluoro-3-[4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]propan-2-one
CID 58342169
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenyl]methanimine
CID 2197901
2-(4-fluorophenyl)-6-methyl-1,3-benzothiazole
CID 25233596
2-[4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-6-methyl-1,3-benzothiazole
CID 58342050
N,N-dimethyl-4-[2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]aniline
CID 54266066
2-(4-methoxyphenyl)-6-methyl-1,3-benzothiazole
CID 12939261
6-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 126550023

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline?
The IUPAC name of N,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline (CID 25212461) is N,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline is Cc1ccc2nc(-c3ccc(/C=C/c4ccc(N(C)C)cc4)cc3)sc2c1.
What is the InChIKey of N,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline?
The InChIKey is DFQHNRAIEXCYOS-AATRIKPKSA-N. The full InChI is InChI=1S/C24H22N2S/c1-17-4-15-22-23(16-17)27-24(25-22)20-11-7-18(8-12-20)5-6-19-9-13-21(14-10-19)26(2)3/h4-16H,1-3H3/b6-5+.
What are the key properties of N,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline?
N,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline has a molecular weight of 370.52 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline is sourced from PubChem (CID 25212461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).