(2Z)-5-chloro-3-methyl-2-[(1-methyl-4-naphthalen-1-ylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole

C25H20ClN2S+ — CID 177485663

IUPAC(2Z)-5-chloro-3-methyl-2-[(1-methyl-4-naphthalen-1-ylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole
SMILESCN1/C(=C/c2cc(-c3cccc4ccccc34)cc[n+]2C)Sc2ccc(Cl)cc21
InChIInChI=1S/C25H20ClN2S/c1-27-13-12-18(22-9-5-7-17-6-3-4-8-21(17)22)14-20(27)16-25-28(2)23-15-19(26)10-11-24(23)29-25/h3-16H,1-2H3/q+1
InChIKeyVTMHIDUIHUHTKG-UHFFFAOYSA-N
MW415.97 g/mol
LogP6.53
Rot. Bonds2

About (2Z)-5-chloro-3-methyl-2-[(1-methyl-4-naphthalen-1-ylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole

(2Z)-5-chloro-3-methyl-2-[(1-methyl-4-naphthalen-1-ylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole (PubChem CID 177485663) has the molecular formula C25H20ClN2S+ and a molecular weight of 415.97 g/mol. Its IUPAC name is (2Z)-5-chloro-3-methyl-2-[(1-methyl-4-naphthalen-1-ylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole.

Molecular Properties

Compound Name(2Z)-5-chloro-3-methyl-2-[(1-methyl-4-naphthalen-1-ylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole
PubChem CID177485663
Molecular FormulaC25H20ClN2S+
Molecular Weight415.97 g/mol
Exact Mass415.10
IUPAC Name(2Z)-5-chloro-3-methyl-2-[(1-methyl-4-naphthalen-1-ylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole
SMILESCN1/C(=C/c2cc(-c3cccc4ccccc34)cc[n+]2C)Sc2ccc(Cl)cc21
InChIInChI=1S/C25H20ClN2S/c1-27-13-12-18(22-9-5-7-17-6-3-4-8-21(17)22)14-20(27)16-25-28(2)23-15-19(26)10-11-24(23)29-25/h3-16H,1-2H3/q+1
InChIKeyVTMHIDUIHUHTKG-UHFFFAOYSA-N
XLogP6.53
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.97
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2Z)-5-chloro-3-methyl-2-[(1-methyl-4-naphthalen-1-ylpyridin-1-ium-2-yl)methylidene]-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

(2Z)-6-chloro-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 134124024
(2E)-5-chloro-3-methyl-2-[(1-pentylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole bromide
CID 12001046
(2Z)-6-chloro-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 134094351
2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium
CID 89302786
(2E)-3,5-dimethyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 134100946
2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-fluoro-3-methyl-1,3-benzothiazol-3-ium iodide
CID 134101046
10-ethenyl-2-naphthalen-1-yl-8-phenylphenothiazine
CID 118406396
2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-ethoxy-3-methyl-1,3-benzothiazol-3-ium
CID 134101031
(2Z,5E)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 58752160
(2Z)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole
CID 177449935
(2Z)-2-[(7-chloro-1-methylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole
CID 134100980
5-fluoro-3-methyl-2-(2-naphthalen-1-ylethenylidene)-1,3-benzothiazole
CID 152683927

Frequently Asked Questions

What is the IUPAC name of (2Z)-5-chloro-3-methyl-2-[(1-methyl-4-naphthalen-1-ylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole?
The IUPAC name of (2Z)-5-chloro-3-methyl-2-[(1-methyl-4-naphthalen-1-ylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole (CID 177485663) is (2Z)-5-chloro-3-methyl-2-[(1-methyl-4-naphthalen-1-ylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole.
What is the SMILES notation for (2Z)-5-chloro-3-methyl-2-[(1-methyl-4-naphthalen-1-ylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole?
The canonical SMILES for (2Z)-5-chloro-3-methyl-2-[(1-methyl-4-naphthalen-1-ylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole is CN1/C(=C/c2cc(-c3cccc4ccccc34)cc[n+]2C)Sc2ccc(Cl)cc21.
What is the InChIKey of (2Z)-5-chloro-3-methyl-2-[(1-methyl-4-naphthalen-1-ylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole?
The InChIKey is VTMHIDUIHUHTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN2S/c1-27-13-12-18(22-9-5-7-17-6-3-4-8-21(17)22)14-20(27)16-25-28(2)23-15-19(26)10-11-24(23)29-25/h3-16H,1-2H3/q+1.
What are the key properties of (2Z)-5-chloro-3-methyl-2-[(1-methyl-4-naphthalen-1-ylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole?
(2Z)-5-chloro-3-methyl-2-[(1-methyl-4-naphthalen-1-ylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole has a molecular weight of 415.97 g/mol, XLogP of 6.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-chloro-3-methyl-2-[(1-methyl-4-naphthalen-1-ylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole is sourced from PubChem (CID 177485663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).