(2Z)-2-[[1-[3-(1,2-dimethylaziridin-1-ium-1-yl)propyl]quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole

C25H29N3S+2 — CID 153061943

IUPAC(2Z)-2-[[1-[3-(1,2-dimethylaziridin-1-ium-1-yl)propyl]quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole
SMILESCC1C[N+]1(C)CCC[n+]1ccc(/C=C2\Sc3ccccc3N2C)c2ccccc21
InChIInChI=1S/C25H29N3S/c1-19-18-28(19,3)16-8-14-27-15-13-20(21-9-4-5-10-22(21)27)17-25-26(2)23-11-6-7-12-24(23)29-25/h4-7,9-13,15,17,19H,8,14,16,18H2,1-3H3/q+2
InChIKeyQBCHMCPHQSQOKF-UHFFFAOYSA-N
MW403.60 g/mol
LogP4.91
Rot. Bonds5

About (2Z)-2-[[1-[3-(1,2-dimethylaziridin-1-ium-1-yl)propyl]quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole

(2Z)-2-[[1-[3-(1,2-dimethylaziridin-1-ium-1-yl)propyl]quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole (PubChem CID 153061943) has the molecular formula C25H29N3S+2 and a molecular weight of 403.60 g/mol. Its IUPAC name is (2Z)-2-[[1-[3-(1,2-dimethylaziridin-1-ium-1-yl)propyl]quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name(2Z)-2-[[1-[3-(1,2-dimethylaziridin-1-ium-1-yl)propyl]quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole
PubChem CID153061943
Molecular FormulaC25H29N3S+2
Molecular Weight403.60 g/mol
Exact Mass403.21
IUPAC Name(2Z)-2-[[1-[3-(1,2-dimethylaziridin-1-ium-1-yl)propyl]quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole
SMILESCC1C[N+]1(C)CCC[n+]1ccc(/C=C2\Sc3ccccc3N2C)c2ccccc21
InChIInChI=1S/C25H29N3S/c1-19-18-28(19,3)16-8-14-27-15-13-20(21-9-4-5-10-22(21)27)17-25-26(2)23-11-6-7-12-24(23)29-25/h4-7,9-13,15,17,19H,8,14,16,18H2,1-3H3/q+2
InChIKeyQBCHMCPHQSQOKF-UHFFFAOYSA-N
XLogP4.91
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.60
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2Z)-2-[[1-[3-(1,2-dimethylaziridin-1-ium-1-yl)propyl]quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-2-[(1-propylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 66612019
(2Z)-3-methyl-2-[[1-[3-[4-[1-[3-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole
CID 177455757
trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium diiodide
CID 10283003
2-[[1-(2-bromoethyl)quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide
CID 162308315
3-[dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azanium
CID 6440332
3-[dimethyl-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium
CID 91051744
11-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoic acid
CID 124635360
[7-dimethylazaniumylidene-1,9-bis[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]nonan-3-ylidene]-dimethylazanium
CID 91258830
(2E)-5-chloro-3-methyl-2-[(1-pentylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole bromide
CID 12001046
(2S)-6-amino-2-[11-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoylamino]hexanoic acid
CID 101343305
2-[4-[5-(3-methyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol
CID 164992820
2-[4-[(1E,3E,5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol
CID 164820490

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[1-[3-(1,2-dimethylaziridin-1-ium-1-yl)propyl]quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole?
The IUPAC name of (2Z)-2-[[1-[3-(1,2-dimethylaziridin-1-ium-1-yl)propyl]quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole (CID 153061943) is (2Z)-2-[[1-[3-(1,2-dimethylaziridin-1-ium-1-yl)propyl]quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole.
What is the SMILES notation for (2Z)-2-[[1-[3-(1,2-dimethylaziridin-1-ium-1-yl)propyl]quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole?
The canonical SMILES for (2Z)-2-[[1-[3-(1,2-dimethylaziridin-1-ium-1-yl)propyl]quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole is CC1C[N+]1(C)CCC[n+]1ccc(/C=C2\Sc3ccccc3N2C)c2ccccc21.
What is the InChIKey of (2Z)-2-[[1-[3-(1,2-dimethylaziridin-1-ium-1-yl)propyl]quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole?
The InChIKey is QBCHMCPHQSQOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3S/c1-19-18-28(19,3)16-8-14-27-15-13-20(21-9-4-5-10-22(21)27)17-25-26(2)23-11-6-7-12-24(23)29-25/h4-7,9-13,15,17,19H,8,14,16,18H2,1-3H3/q+2.
What are the key properties of (2Z)-2-[[1-[3-(1,2-dimethylaziridin-1-ium-1-yl)propyl]quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole?
(2Z)-2-[[1-[3-(1,2-dimethylaziridin-1-ium-1-yl)propyl]quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole has a molecular weight of 403.60 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[1-[3-(1,2-dimethylaziridin-1-ium-1-yl)propyl]quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole is sourced from PubChem (CID 153061943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).