2-[(2-ethyl-1-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole chloride

C25H22ClN3S — CID 66991750

IUPAC2-[(2-ethyl-1-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole chloride
SMILESCCc1nc(C=C2Sc3ccccc3N2C)c2ccccc2[n+]1-c1ccccc1.[Cl-]
InChIInChI=1S/C25H22N3S.ClH/c1-3-24-26-20(17-25-27(2)22-15-9-10-16-23(22)29-25)19-13-7-8-14-21(19)28(24)18-11-5-4-6-12-18;/h4-17H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyUOGZMLSVPIWPGX-UHFFFAOYSA-M
MW431.99 g/mol
LogP2.62
Rot. Bonds3

About 2-[(2-ethyl-1-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole chloride

2-[(2-ethyl-1-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole chloride (PubChem CID 66991750) has the molecular formula C25H22ClN3S and a molecular weight of 431.99 g/mol. Its IUPAC name is 2-[(2-ethyl-1-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole chloride.

Molecular Properties

Compound Name2-[(2-ethyl-1-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole chloride
PubChem CID66991750
Molecular FormulaC25H22ClN3S
Molecular Weight431.99 g/mol
Exact Mass431.12
IUPAC Name2-[(2-ethyl-1-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole chloride
SMILESCCc1nc(C=C2Sc3ccccc3N2C)c2ccccc2[n+]1-c1ccccc1.[Cl-]
InChIInChI=1S/C25H22N3S.ClH/c1-3-24-26-20(17-25-27(2)22-15-9-10-16-23(22)29-25)19-13-7-8-14-21(19)28(24)18-11-5-4-6-12-18;/h4-17H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyUOGZMLSVPIWPGX-UHFFFAOYSA-M
XLogP2.62
TPSA20.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.99
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-[(2-pentyl-1-phenylquinazolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 66830890
N,N-diethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-amine
CID 46912610
3-methyl-2-[[2-[9-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole
CID 72800315
dimethyl-[3-[methyl-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium
CID 154623792
ethyl-[3-[ethyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-dimethylazanium
CID 154597265
3-methyl-2-[[2-[7-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole dichloride
CID 160810934
2-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-1-yl]oxyethanamine
CID 153343470
diaminomethylidene-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium
CID 148901948
3-methyl-2-[(1-propylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 66612019
2-[3-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]propyl]guanidine
CID 129252627
(2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 134123993
4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl-trimethylazanium
CID 66830829

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-1-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole chloride?
The IUPAC name of 2-[(2-ethyl-1-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole chloride (CID 66991750) is 2-[(2-ethyl-1-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole chloride.
What is the SMILES notation for 2-[(2-ethyl-1-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole chloride?
The canonical SMILES for 2-[(2-ethyl-1-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole chloride is CCc1nc(C=C2Sc3ccccc3N2C)c2ccccc2[n+]1-c1ccccc1.[Cl-].
What is the InChIKey of 2-[(2-ethyl-1-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole chloride?
The InChIKey is UOGZMLSVPIWPGX-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22N3S.ClH/c1-3-24-26-20(17-25-27(2)22-15-9-10-16-23(22)29-25)19-13-7-8-14-21(19)28(24)18-11-5-4-6-12-18;/h4-17H,3H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[(2-ethyl-1-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole chloride?
2-[(2-ethyl-1-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole chloride has a molecular weight of 431.99 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-1-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole chloride is sourced from PubChem (CID 66991750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).