4-methyl-N-[(E)-3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propylideneamino]aniline bromide

C18H20BrN3S — CID 23043499

IUPAC4-methyl-N-[(E)-3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propylideneamino]aniline bromide
SMILESCc1ccc(N/N=C/CC[n+]2c(C)sc3ccccc32)cc1.[Br-]
InChIInChI=1S/C18H20N3S.BrH/c1-14-8-10-16(11-9-14)20-19-12-5-13-21-15(2)22-18-7-4-3-6-17(18)21;/h3-4,6-12,20H,5,13H2,1-2H3;1H/q+1;/p-1/b19-12+;
InChIKeyHWAOQCPYJVJUCR-NNTHFVATSA-M
MW390.35 g/mol
LogP1.30
Rot. Bonds5

About 4-methyl-N-[(E)-3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propylideneamino]aniline bromide

4-methyl-N-[(E)-3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propylideneamino]aniline bromide (PubChem CID 23043499) has the molecular formula C18H20BrN3S and a molecular weight of 390.35 g/mol. Its IUPAC name is 4-methyl-N-[(E)-3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propylideneamino]aniline bromide.

Molecular Properties

Compound Name4-methyl-N-[(E)-3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propylideneamino]aniline bromide
PubChem CID23043499
Molecular FormulaC18H20BrN3S
Molecular Weight390.35 g/mol
Exact Mass389.06
IUPAC Name4-methyl-N-[(E)-3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propylideneamino]aniline bromide
SMILESCc1ccc(N/N=C/CC[n+]2c(C)sc3ccccc32)cc1.[Br-]
InChIInChI=1S/C18H20N3S.BrH/c1-14-8-10-16(11-9-14)20-19-12-5-13-21-15(2)22-18-7-4-3-6-17(18)21;/h3-4,6-12,20H,5,13H2,1-2H3;1H/q+1;/p-1/b19-12+;
InChIKeyHWAOQCPYJVJUCR-NNTHFVATSA-M
XLogP1.30
TPSA28.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(E)-3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propylideneamino]aniline bromide?
The IUPAC name of 4-methyl-N-[(E)-3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propylideneamino]aniline bromide (CID 23043499) is 4-methyl-N-[(E)-3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propylideneamino]aniline bromide.
What is the SMILES notation for 4-methyl-N-[(E)-3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propylideneamino]aniline bromide?
The canonical SMILES for 4-methyl-N-[(E)-3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propylideneamino]aniline bromide is Cc1ccc(N/N=C/CC[n+]2c(C)sc3ccccc32)cc1.[Br-].
What is the InChIKey of 4-methyl-N-[(E)-3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propylideneamino]aniline bromide?
The InChIKey is HWAOQCPYJVJUCR-NNTHFVATSA-M. The full InChI is InChI=1S/C18H20N3S.BrH/c1-14-8-10-16(11-9-14)20-19-12-5-13-21-15(2)22-18-7-4-3-6-17(18)21;/h3-4,6-12,20H,5,13H2,1-2H3;1H/q+1;/p-1/b19-12+;.
What are the key properties of 4-methyl-N-[(E)-3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propylideneamino]aniline bromide?
4-methyl-N-[(E)-3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propylideneamino]aniline bromide has a molecular weight of 390.35 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(E)-3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propylideneamino]aniline bromide is sourced from PubChem (CID 23043499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).