N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline

C25H24N2O2S — CID 4007933

IUPACN-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
SMILESC=CCOc1c(CNc2ccc(-c3nc4ccc(C)cc4s3)cc2)cccc1OC
InChIInChI=1S/C25H24N2O2S/c1-4-14-29-24-19(6-5-7-22(24)28-3)16-26-20-11-9-18(10-12-20)25-27-21-13-8-17(2)15-23(21)30-25/h4-13,15,26H,1,14,16H2,2-3H3
InChIKeyFRBYIFIAPAETFM-UHFFFAOYSA-N
MW416.55 g/mol
LogP6.46
Rot. Bonds8

About N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline

N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline (PubChem CID 4007933) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline.

Molecular Properties

Compound NameN-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
PubChem CID4007933
Molecular FormulaC25H24N2O2S
Molecular Weight416.55 g/mol
Exact Mass416.16
IUPAC NameN-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
SMILESC=CCOc1c(CNc2ccc(-c3nc4ccc(C)cc4s3)cc2)cccc1OC
InChIInChI=1S/C25H24N2O2S/c1-4-14-29-24-19(6-5-7-22(24)28-3)16-26-20-11-9-18(10-12-20)25-27-21-13-8-17(2)15-23(21)30-25/h4-13,15,26H,1,14,16H2,2-3H3
InChIKeyFRBYIFIAPAETFM-UHFFFAOYSA-N
XLogP6.46
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
CID 3673192
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
CID 66544701
N-[(2,3-dimethoxyphenyl)methyl]-4-methylaniline
CID 4143681
2-[2-chloro-6-methoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539442
6-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 50849900
N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
CID 66540601
N-[(2-methoxyphenyl)methyl]-6-methyl-1,3-benzothiazol-2-amine
CID 79142914
2-(4-methoxyphenyl)-6-methyl-1,3-benzothiazole
CID 12939261
but-1-ene;2,2-dimethyl-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]butan-1-ol;ethane
CID 143398417
1-(3-chloro-4-methoxyphenyl)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethanone
CID 110827578
2-(2,6-dimethylphenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 4511260
4-[(2-methoxyphenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiophene-2-carboxamide
CID 19496930

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline?
The IUPAC name of N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline (CID 4007933) is N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline.
What is the SMILES notation for N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline?
The canonical SMILES for N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline is C=CCOc1c(CNc2ccc(-c3nc4ccc(C)cc4s3)cc2)cccc1OC.
What is the InChIKey of N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline?
The InChIKey is FRBYIFIAPAETFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-4-14-29-24-19(6-5-7-22(24)28-3)16-26-20-11-9-18(10-12-20)25-27-21-13-8-17(2)15-23(21)30-25/h4-13,15,26H,1,14,16H2,2-3H3.
What are the key properties of N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline?
N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline has a molecular weight of 416.55 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline is sourced from PubChem (CID 4007933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).