(2Z)-3-methyl-2-[(2E)-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]butylidene]-1,3-benzothiazole;hydroiodide

C21H23IN2S2 — CID 170844409

IUPAC(2Z)-3-methyl-2-[(2E)-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]butylidene]-1,3-benzothiazole;hydroiodide
SMILESCCC(/C=C1\Sc2ccccc2N1C)=C\C1Sc2ccccc2N1C.I
InChIInChI=1S/C21H22N2S2.HI/c1-4-15(13-20-22(2)16-9-5-7-11-18(16)24-20)14-21-23(3)17-10-6-8-12-19(17)25-21;/h5-14,20H,4H2,1-3H3;1H/b15-13+,21-14-;
InChIKeyPCVUMDSAOQQXMD-INNWYUGYSA-N
MW494.47 g/mol
LogP6.59
Rot. Bonds3

About (2Z)-3-methyl-2-[(2E)-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]butylidene]-1,3-benzothiazole;hydroiodide

(2Z)-3-methyl-2-[(2E)-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]butylidene]-1,3-benzothiazole;hydroiodide (PubChem CID 170844409) has the molecular formula C21H23IN2S2 and a molecular weight of 494.47 g/mol. Its IUPAC name is (2Z)-3-methyl-2-[(2E)-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]butylidene]-1,3-benzothiazole;hydroiodide.

Molecular Properties

Compound Name(2Z)-3-methyl-2-[(2E)-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]butylidene]-1,3-benzothiazole;hydroiodide
PubChem CID170844409
Molecular FormulaC21H23IN2S2
Molecular Weight494.47 g/mol
Exact Mass494.03
IUPAC Name(2Z)-3-methyl-2-[(2E)-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]butylidene]-1,3-benzothiazole;hydroiodide
SMILESCCC(/C=C1\Sc2ccccc2N1C)=C\C1Sc2ccccc2N1C.I
InChIInChI=1S/C21H22N2S2.HI/c1-4-15(13-20-22(2)16-9-5-7-11-18(16)24-20)14-21-23(3)17-10-6-8-12-19(17)25-21;/h5-14,20H,4H2,1-3H3;1H/b15-13+,21-14-;
InChIKeyPCVUMDSAOQQXMD-INNWYUGYSA-N
XLogP6.59
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.47
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 5197132
3-methyl-2H-1,3-benzothiazole-2-carbaldehyde
CID 174407805
(1E)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 670432
(1E)-4,4-dimethyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)pentane-2-thione
CID 733199
(1Z,8Z)-1,8-bis(3-methyl-1,3-benzothiazol-2-ylidene)octane-2,7-dione
CID 56694003
1-(3-methyl-1,3-benzothiazol-2-ylidene)but-3-en-2-one
CID 4702140
2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanethione
CID 71439340
(1Z)-3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butane-2-thione
CID 171377192
[5-chloro-2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]methanesulfonic acid
CID 58618931
2-[2-[(E,3Z)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-2H-1,3-benzothiazol-3-yl]ethanol;hydrobromide
CID 170845963
2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)ethanone
CID 4702134
4-[(E)-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 175771585

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-methyl-2-[(2E)-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]butylidene]-1,3-benzothiazole;hydroiodide?
The IUPAC name of (2Z)-3-methyl-2-[(2E)-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]butylidene]-1,3-benzothiazole;hydroiodide (CID 170844409) is (2Z)-3-methyl-2-[(2E)-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]butylidene]-1,3-benzothiazole;hydroiodide.
What is the SMILES notation for (2Z)-3-methyl-2-[(2E)-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]butylidene]-1,3-benzothiazole;hydroiodide?
The canonical SMILES for (2Z)-3-methyl-2-[(2E)-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]butylidene]-1,3-benzothiazole;hydroiodide is CCC(/C=C1\Sc2ccccc2N1C)=C\C1Sc2ccccc2N1C.I.
What is the InChIKey of (2Z)-3-methyl-2-[(2E)-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]butylidene]-1,3-benzothiazole;hydroiodide?
The InChIKey is PCVUMDSAOQQXMD-INNWYUGYSA-N. The full InChI is InChI=1S/C21H22N2S2.HI/c1-4-15(13-20-22(2)16-9-5-7-11-18(16)24-20)14-21-23(3)17-10-6-8-12-19(17)25-21;/h5-14,20H,4H2,1-3H3;1H/b15-13+,21-14-;.
What are the key properties of (2Z)-3-methyl-2-[(2E)-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]butylidene]-1,3-benzothiazole;hydroiodide?
(2Z)-3-methyl-2-[(2E)-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]butylidene]-1,3-benzothiazole;hydroiodide has a molecular weight of 494.47 g/mol, XLogP of 6.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-methyl-2-[(2E)-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]butylidene]-1,3-benzothiazole;hydroiodide is sourced from PubChem (CID 170844409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).