N-[(E)-[1-[2-(2,4-dimethylphenoxy)ethyl]-2,5-dimethylindol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine

C28H28N4OS — CID 6868278

IUPACN-[(E)-[1-[2-(2,4-dimethylphenoxy)ethyl]-2,5-dimethylindol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine
SMILESCc1ccc(OCCn2c(C)c(/C=N/Nc3nc4ccccc4s3)c3cc(C)ccc32)c(C)c1
InChIInChI=1S/C28H28N4OS/c1-18-10-12-26(20(3)15-18)33-14-13-32-21(4)23(22-16-19(2)9-11-25(22)32)17-29-31-28-30-24-7-5-6-8-27(24)34-28/h5-12,15-17H,13-14H2,1-4H3,(H,30,31)/b29-17+
InChIKeyYLUQWLIWNWQTLI-STBIYBPSSA-N
MW468.63 g/mol
LogP7.01
Rot. Bonds7

About N-[(E)-[1-[2-(2,4-dimethylphenoxy)ethyl]-2,5-dimethylindol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine

N-[(E)-[1-[2-(2,4-dimethylphenoxy)ethyl]-2,5-dimethylindol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 6868278) has the molecular formula C28H28N4OS and a molecular weight of 468.63 g/mol. Its IUPAC name is N-[(E)-[1-[2-(2,4-dimethylphenoxy)ethyl]-2,5-dimethylindol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-[1-[2-(2,4-dimethylphenoxy)ethyl]-2,5-dimethylindol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine
PubChem CID6868278
Molecular FormulaC28H28N4OS
Molecular Weight468.63 g/mol
Exact Mass468.20
IUPAC NameN-[(E)-[1-[2-(2,4-dimethylphenoxy)ethyl]-2,5-dimethylindol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine
SMILESCc1ccc(OCCn2c(C)c(/C=N/Nc3nc4ccccc4s3)c3cc(C)ccc32)c(C)c1
InChIInChI=1S/C28H28N4OS/c1-18-10-12-26(20(3)15-18)33-14-13-32-21(4)23(22-16-19(2)9-11-25(22)32)17-29-31-28-30-24-7-5-6-8-27(24)34-28/h5-12,15-17H,13-14H2,1-4H3,(H,30,31)/b29-17+
InChIKeyYLUQWLIWNWQTLI-STBIYBPSSA-N
XLogP7.01
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-[2-(2,4-dimethylphenoxy)ethyl]-2,5-dimethylindol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(E)-[1-[2-(2,4-dimethylphenoxy)ethyl]-2,5-dimethylindol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine (CID 6868278) is N-[(E)-[1-[2-(2,4-dimethylphenoxy)ethyl]-2,5-dimethylindol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(E)-[1-[2-(2,4-dimethylphenoxy)ethyl]-2,5-dimethylindol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(E)-[1-[2-(2,4-dimethylphenoxy)ethyl]-2,5-dimethylindol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine is Cc1ccc(OCCn2c(C)c(/C=N/Nc3nc4ccccc4s3)c3cc(C)ccc32)c(C)c1.
What is the InChIKey of N-[(E)-[1-[2-(2,4-dimethylphenoxy)ethyl]-2,5-dimethylindol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine?
The InChIKey is YLUQWLIWNWQTLI-STBIYBPSSA-N. The full InChI is InChI=1S/C28H28N4OS/c1-18-10-12-26(20(3)15-18)33-14-13-32-21(4)23(22-16-19(2)9-11-25(22)32)17-29-31-28-30-24-7-5-6-8-27(24)34-28/h5-12,15-17H,13-14H2,1-4H3,(H,30,31)/b29-17+.
What are the key properties of N-[(E)-[1-[2-(2,4-dimethylphenoxy)ethyl]-2,5-dimethylindol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine?
N-[(E)-[1-[2-(2,4-dimethylphenoxy)ethyl]-2,5-dimethylindol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 468.63 g/mol, XLogP of 7.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-[2-(2,4-dimethylphenoxy)ethyl]-2,5-dimethylindol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 6868278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).