N-[2-benzo[e][1,3]benzothiazol-2-yl-1-(4-methoxyphenyl)ethenyl]propan-1-amine

C23H22N2OS — CID 2983485

IUPACN-[2-benzo[e][1,3]benzothiazol-2-yl-1-(4-methoxyphenyl)ethenyl]propan-1-amine
SMILESCCCNC(=Cc1nc2c(ccc3ccccc32)s1)c1ccc(OC)cc1
InChIInChI=1S/C23H22N2OS/c1-3-14-24-20(17-8-11-18(26-2)12-9-17)15-22-25-23-19-7-5-4-6-16(19)10-13-21(23)27-22/h4-13,15,24H,3,14H2,1-2H3
InChIKeyHCFVHHOCHVXODO-UHFFFAOYSA-N
MW374.51 g/mol
LogP5.96
Rot. Bonds6

About N-[2-benzo[e][1,3]benzothiazol-2-yl-1-(4-methoxyphenyl)ethenyl]propan-1-amine

N-[2-benzo[e][1,3]benzothiazol-2-yl-1-(4-methoxyphenyl)ethenyl]propan-1-amine (PubChem CID 2983485) has the molecular formula C23H22N2OS and a molecular weight of 374.51 g/mol. Its IUPAC name is N-[2-benzo[e][1,3]benzothiazol-2-yl-1-(4-methoxyphenyl)ethenyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-benzo[e][1,3]benzothiazol-2-yl-1-(4-methoxyphenyl)ethenyl]propan-1-amine
PubChem CID2983485
Molecular FormulaC23H22N2OS
Molecular Weight374.51 g/mol
Exact Mass374.15
IUPAC NameN-[2-benzo[e][1,3]benzothiazol-2-yl-1-(4-methoxyphenyl)ethenyl]propan-1-amine
SMILESCCCNC(=Cc1nc2c(ccc3ccccc32)s1)c1ccc(OC)cc1
InChIInChI=1S/C23H22N2OS/c1-3-14-24-20(17-8-11-18(26-2)12-9-17)15-22-25-23-19-7-5-4-6-16(19)10-13-21(23)27-22/h4-13,15,24H,3,14H2,1-2H3
InChIKeyHCFVHHOCHVXODO-UHFFFAOYSA-N
XLogP5.96
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.51
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-benzo[e][1,3]benzothiazol-2-yl-1-(4-methoxyphenyl)ethenyl]propan-1-amine with MolForge

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Related Compounds

2-[(Z)-2-(4-methoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole
CID 92933975
2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole
CID 7966840
3-(4-methoxyphenyl)-N-naphthalen-1-yl-3-(propylamino)prop-2-enethioamide
CID 2816274
N-benzo[e][1,3]benzothiazol-2-yl-2-(4-methoxyphenyl)acetamide
CID 7742065
4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethoxyphenol
CID 135593938
N-benzo[e][1,3]benzothiazol-2-yl-3,5-dimethoxybenzamide
CID 5244881
2-[2-(4-phenoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole
CID 4238915
4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2-chloro-6-methoxyphenol
CID 135763603
2-[2-[4-(difluoromethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole
CID 3940763
4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethylphenol
CID 135591315
N-benzo[e][1,3]benzothiazol-2-yl-2-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121041301
2-(2-benzo[e][1,3]benzothiazol-2-ylethenyl)benzo[g][1,3]benzothiazole
CID 58659825

Frequently Asked Questions

What is the IUPAC name of N-[2-benzo[e][1,3]benzothiazol-2-yl-1-(4-methoxyphenyl)ethenyl]propan-1-amine?
The IUPAC name of N-[2-benzo[e][1,3]benzothiazol-2-yl-1-(4-methoxyphenyl)ethenyl]propan-1-amine (CID 2983485) is N-[2-benzo[e][1,3]benzothiazol-2-yl-1-(4-methoxyphenyl)ethenyl]propan-1-amine.
What is the SMILES notation for N-[2-benzo[e][1,3]benzothiazol-2-yl-1-(4-methoxyphenyl)ethenyl]propan-1-amine?
The canonical SMILES for N-[2-benzo[e][1,3]benzothiazol-2-yl-1-(4-methoxyphenyl)ethenyl]propan-1-amine is CCCNC(=Cc1nc2c(ccc3ccccc32)s1)c1ccc(OC)cc1.
What is the InChIKey of N-[2-benzo[e][1,3]benzothiazol-2-yl-1-(4-methoxyphenyl)ethenyl]propan-1-amine?
The InChIKey is HCFVHHOCHVXODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2OS/c1-3-14-24-20(17-8-11-18(26-2)12-9-17)15-22-25-23-19-7-5-4-6-16(19)10-13-21(23)27-22/h4-13,15,24H,3,14H2,1-2H3.
What are the key properties of N-[2-benzo[e][1,3]benzothiazol-2-yl-1-(4-methoxyphenyl)ethenyl]propan-1-amine?
N-[2-benzo[e][1,3]benzothiazol-2-yl-1-(4-methoxyphenyl)ethenyl]propan-1-amine has a molecular weight of 374.51 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-benzo[e][1,3]benzothiazol-2-yl-1-(4-methoxyphenyl)ethenyl]propan-1-amine is sourced from PubChem (CID 2983485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).