2-methyl-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1,3-benzothiazol-6-amine

C21H22N3S+ — CID 6178625

IUPAC2-methyl-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1,3-benzothiazol-6-amine
SMILESCc1nc2ccc(N/C=C/C3=[N+](C)c4ccccc4C3(C)C)cc2s1
InChIInChI=1S/C21H21N3S/c1-14-23-17-10-9-15(13-19(17)25-14)22-12-11-20-21(2,3)16-7-5-6-8-18(16)24(20)4/h5-13H,1-4H3/p+1
InChIKeyRKKMFFBDLCJFIV-UHFFFAOYSA-O
MW348.50 g/mol
LogP5.24
Rot. Bonds3

About 2-methyl-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1,3-benzothiazol-6-amine

2-methyl-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1,3-benzothiazol-6-amine (PubChem CID 6178625) has the molecular formula C21H22N3S+ and a molecular weight of 348.50 g/mol. Its IUPAC name is 2-methyl-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-methyl-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1,3-benzothiazol-6-amine
PubChem CID6178625
Molecular FormulaC21H22N3S+
Molecular Weight348.50 g/mol
Exact Mass348.15
IUPAC Name2-methyl-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1,3-benzothiazol-6-amine
SMILESCc1nc2ccc(N/C=C/C3=[N+](C)c4ccccc4C3(C)C)cc2s1
InChIInChI=1S/C21H21N3S/c1-14-23-17-10-9-15(13-19(17)25-14)22-12-11-20-21(2,3)16-7-5-6-8-18(16)24(20)4/h5-13H,1-4H3/p+1
InChIKeyRKKMFFBDLCJFIV-UHFFFAOYSA-O
XLogP5.24
TPSA27.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.50
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1,3-benzothiazol-6-amine?
The IUPAC name of 2-methyl-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1,3-benzothiazol-6-amine (CID 6178625) is 2-methyl-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-methyl-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-methyl-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1,3-benzothiazol-6-amine is Cc1nc2ccc(N/C=C/C3=[N+](C)c4ccccc4C3(C)C)cc2s1.
What is the InChIKey of 2-methyl-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1,3-benzothiazol-6-amine?
The InChIKey is RKKMFFBDLCJFIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21N3S/c1-14-23-17-10-9-15(13-19(17)25-14)22-12-11-20-21(2,3)16-7-5-6-8-18(16)24(20)4/h5-13H,1-4H3/p+1.
What are the key properties of 2-methyl-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1,3-benzothiazol-6-amine?
2-methyl-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1,3-benzothiazol-6-amine has a molecular weight of 348.50 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 6178625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).