2-[2,3,5,6-tetramethyl-4-[9-methyl-2-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyrrolo[3,2-b][1,4]benzothiazin-9-ium-3-yl]phenyl]propanedinitrile

C33H28N5S2+ — CID 135471799

IUPAC2-[2,3,5,6-tetramethyl-4-[9-methyl-2-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyrrolo[3,2-b][1,4]benzothiazin-9-ium-3-yl]phenyl]propanedinitrile
SMILESCc1c(C)c(C(C#N)C#N)c(C)c(C)c1-c1c(/C=C2\Sc3ccccc3N2C)nc2[n+](C)c3ccccc3sc1-2
InChIInChI=1S/C33H28N5S2/c1-18-20(3)30(21(4)19(2)29(18)22(16-34)17-35)31-23(15-28-37(5)24-11-7-9-13-26(24)39-28)36-33-32(31)40-27-14-10-8-12-25(27)38(33)6/h7-15,22H,1-6H3/q+1
InChIKeyYUSGVMNPXYIOQD-UHFFFAOYSA-N
MW558.76 g/mol
LogP7.80
Rot. Bonds3

About 2-[2,3,5,6-tetramethyl-4-[9-methyl-2-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyrrolo[3,2-b][1,4]benzothiazin-9-ium-3-yl]phenyl]propanedinitrile

2-[2,3,5,6-tetramethyl-4-[9-methyl-2-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyrrolo[3,2-b][1,4]benzothiazin-9-ium-3-yl]phenyl]propanedinitrile (PubChem CID 135471799) has the molecular formula C33H28N5S2+ and a molecular weight of 558.76 g/mol. Its IUPAC name is 2-[2,3,5,6-tetramethyl-4-[9-methyl-2-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyrrolo[3,2-b][1,4]benzothiazin-9-ium-3-yl]phenyl]propanedinitrile.

Molecular Properties

Compound Name2-[2,3,5,6-tetramethyl-4-[9-methyl-2-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyrrolo[3,2-b][1,4]benzothiazin-9-ium-3-yl]phenyl]propanedinitrile
PubChem CID135471799
Molecular FormulaC33H28N5S2+
Molecular Weight558.76 g/mol
Exact Mass558.18
IUPAC Name2-[2,3,5,6-tetramethyl-4-[9-methyl-2-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyrrolo[3,2-b][1,4]benzothiazin-9-ium-3-yl]phenyl]propanedinitrile
SMILESCc1c(C)c(C(C#N)C#N)c(C)c(C)c1-c1c(/C=C2\Sc3ccccc3N2C)nc2[n+](C)c3ccccc3sc1-2
InChIInChI=1S/C33H28N5S2/c1-18-20(3)30(21(4)19(2)29(18)22(16-34)17-35)31-23(15-28-37(5)24-11-7-9-13-26(24)39-28)36-33-32(31)40-27-14-10-8-12-25(27)38(33)6/h7-15,22H,1-6H3/q+1
InChIKeyYUSGVMNPXYIOQD-UHFFFAOYSA-N
XLogP7.80
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.76
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2,3,5,6-tetramethyl-4-[9-methyl-2-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyrrolo[3,2-b][1,4]benzothiazin-9-ium-3-yl]phenyl]propanedinitrile 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

(2E)-2-[(6-methoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 87227418
(2E)-3-methyl-2-[(1,2,6-trimethylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 177469325
3-methyl-2-[(1,4,6-trimethylpyrimidin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 59079256
2-[(1-butan-2-yl-2,6-dimethylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 73242563
(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 45489365
2-[(2-ethyl-1-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole chloride
CID 66991750
3-methyl-2-[2-[2-methyl-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazole
CID 59876095
2-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-1-yl]oxyethanamine
CID 153343470
(2Z)-3-methyl-2-[(1-methylbenzo[h]quinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 58637873
3-methyl-2-[(2-pentyl-1-phenylquinazolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 66830890
(E,1E)-8-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-(3-methyl-1,3-benzothiazol-2-ylidene)-7-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]oct-7-en-2-one
CID 177476692
(2Z)-2-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3,6-dimethyl-1,3-benzothiazole
CID 58081994

Frequently Asked Questions

What is the IUPAC name of 2-[2,3,5,6-tetramethyl-4-[9-methyl-2-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyrrolo[3,2-b][1,4]benzothiazin-9-ium-3-yl]phenyl]propanedinitrile?
The IUPAC name of 2-[2,3,5,6-tetramethyl-4-[9-methyl-2-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyrrolo[3,2-b][1,4]benzothiazin-9-ium-3-yl]phenyl]propanedinitrile (CID 135471799) is 2-[2,3,5,6-tetramethyl-4-[9-methyl-2-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyrrolo[3,2-b][1,4]benzothiazin-9-ium-3-yl]phenyl]propanedinitrile.
What is the SMILES notation for 2-[2,3,5,6-tetramethyl-4-[9-methyl-2-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyrrolo[3,2-b][1,4]benzothiazin-9-ium-3-yl]phenyl]propanedinitrile?
The canonical SMILES for 2-[2,3,5,6-tetramethyl-4-[9-methyl-2-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyrrolo[3,2-b][1,4]benzothiazin-9-ium-3-yl]phenyl]propanedinitrile is Cc1c(C)c(C(C#N)C#N)c(C)c(C)c1-c1c(/C=C2\Sc3ccccc3N2C)nc2[n+](C)c3ccccc3sc1-2.
What is the InChIKey of 2-[2,3,5,6-tetramethyl-4-[9-methyl-2-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyrrolo[3,2-b][1,4]benzothiazin-9-ium-3-yl]phenyl]propanedinitrile?
The InChIKey is YUSGVMNPXYIOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N5S2/c1-18-20(3)30(21(4)19(2)29(18)22(16-34)17-35)31-23(15-28-37(5)24-11-7-9-13-26(24)39-28)36-33-32(31)40-27-14-10-8-12-25(27)38(33)6/h7-15,22H,1-6H3/q+1.
What are the key properties of 2-[2,3,5,6-tetramethyl-4-[9-methyl-2-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyrrolo[3,2-b][1,4]benzothiazin-9-ium-3-yl]phenyl]propanedinitrile?
2-[2,3,5,6-tetramethyl-4-[9-methyl-2-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyrrolo[3,2-b][1,4]benzothiazin-9-ium-3-yl]phenyl]propanedinitrile has a molecular weight of 558.76 g/mol, XLogP of 7.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3,5,6-tetramethyl-4-[9-methyl-2-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyrrolo[3,2-b][1,4]benzothiazin-9-ium-3-yl]phenyl]propanedinitrile is sourced from PubChem (CID 135471799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).