2-[(E)-[3-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-2-methyl-5-phenylcyclohex-2-en-1-ylidene]methyl]-9-oxa-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene

C35H33N2OS2+ — CID 20690163

IUPAC2-[(E)-[3-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-2-methyl-5-phenylcyclohex-2-en-1-ylidene]methyl]-9-oxa-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene
SMILESCC1=C(/C=C/C=C2\Sc3ccc(C)cc3N2C)CC(c2ccccc2)C/C1=C\c1sc2cccc3c2[n+]1CCO3
InChIInChI=1S/C35H33N2OS2/c1-23-15-16-31-29(19-23)36(3)33(39-31)14-7-11-26-20-28(25-9-5-4-6-10-25)21-27(24(26)2)22-34-37-17-18-38-30-12-8-13-32(40-34)35(30)37/h4-16,19,22,28H,17-18,20-21H2,1-3H3/q+1
InChIKeyHRQMURWMNQMERF-UHFFFAOYSA-N
MW561.80 g/mol
LogP8.81
Rot. Bonds4

About 2-[(E)-[3-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-2-methyl-5-phenylcyclohex-2-en-1-ylidene]methyl]-9-oxa-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene

2-[(E)-[3-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-2-methyl-5-phenylcyclohex-2-en-1-ylidene]methyl]-9-oxa-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene (PubChem CID 20690163) has the molecular formula C35H33N2OS2+ and a molecular weight of 561.80 g/mol. Its IUPAC name is 2-[(E)-[3-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-2-methyl-5-phenylcyclohex-2-en-1-ylidene]methyl]-9-oxa-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene.

Molecular Properties

Compound Name2-[(E)-[3-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-2-methyl-5-phenylcyclohex-2-en-1-ylidene]methyl]-9-oxa-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene
PubChem CID20690163
Molecular FormulaC35H33N2OS2+
Molecular Weight561.80 g/mol
Exact Mass561.20
IUPAC Name2-[(E)-[3-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-2-methyl-5-phenylcyclohex-2-en-1-ylidene]methyl]-9-oxa-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene
SMILESCC1=C(/C=C/C=C2\Sc3ccc(C)cc3N2C)CC(c2ccccc2)C/C1=C\c1sc2cccc3c2[n+]1CCO3
InChIInChI=1S/C35H33N2OS2/c1-23-15-16-31-29(19-23)36(3)33(39-31)14-7-11-26-20-28(25-9-5-4-6-10-25)21-27(24(26)2)22-34-37-17-18-38-30-12-8-13-32(40-34)35(30)37/h4-16,19,22,28H,17-18,20-21H2,1-3H3/q+1
InChIKeyHRQMURWMNQMERF-UHFFFAOYSA-N
XLogP8.81
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.80
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(E)-[3-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-2-methyl-5-phenylcyclohex-2-en-1-ylidene]methyl]-9-oxa-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene with MolForge

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Related Compounds

(2Z)-2-[(E)-3-(3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3,5-dimethyl-1,3-benzoxazole chloride
CID 90666941
Benzothiazolium, 3-ethyl-2-[3-[2-[(3-ethyl-2(3H)-benzothiazolylidene)methyl]-4H-1-benzopyran-4-ylidene]-1-propen-1-yl]-, iodide (1:1)
CID 6453085
(2Z)-2-[[(3E)-5-(2-fluorophenyl)-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-methyl-1,3-benzoxazole
CID 60093828
N-methyl-N-[2-[[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-4-yl]oxy]ethyl]prop-2-en-1-amine
CID 67562830
2-[[5-(2-Fluorophenyl)-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-methyl-1,3-benzoxazole
CID 72646310
2-[(2Z)-2-[(E)-3-[6-(2-fluoroethoxy)-3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5-methyl-1,3-benzothiazol-3-yl]ethanol
CID 89792619
(2Z)-3-ethyl-2-[[(4Z)-4-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]chromen-2-yl]methylidene]-1,3-benzothiazole
CID 6912084
3-Ethyl-2-(3-{2-[(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-4H-1-benzopyran-4-ylidene}prop-1-en-1-yl)-1,3-benzothiazol-3-ium iodide
CID 78411015
4-[(E)-2-(3-ethyl-4-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-fluoro-N,N-dimethylaniline
CID 140220543
4-[(E)-2-(3-ethyl-4-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3-fluoro-N,N-dimethylaniline
CID 140220560
3,5-Dimethyl-2-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole
CID 172025284
2-[3-(3,5-Dimethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3,5-dimethyl-1,3-benzoxazole chloride
CID 172025285

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[3-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-2-methyl-5-phenylcyclohex-2-en-1-ylidene]methyl]-9-oxa-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?
The IUPAC name of 2-[(E)-[3-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-2-methyl-5-phenylcyclohex-2-en-1-ylidene]methyl]-9-oxa-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene (CID 20690163) is 2-[(E)-[3-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-2-methyl-5-phenylcyclohex-2-en-1-ylidene]methyl]-9-oxa-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene.
What is the SMILES notation for 2-[(E)-[3-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-2-methyl-5-phenylcyclohex-2-en-1-ylidene]methyl]-9-oxa-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?
The canonical SMILES for 2-[(E)-[3-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-2-methyl-5-phenylcyclohex-2-en-1-ylidene]methyl]-9-oxa-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene is CC1=C(/C=C/C=C2\Sc3ccc(C)cc3N2C)CC(c2ccccc2)C/C1=C\c1sc2cccc3c2[n+]1CCO3.
What is the InChIKey of 2-[(E)-[3-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-2-methyl-5-phenylcyclohex-2-en-1-ylidene]methyl]-9-oxa-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?
The InChIKey is HRQMURWMNQMERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N2OS2/c1-23-15-16-31-29(19-23)36(3)33(39-31)14-7-11-26-20-28(25-9-5-4-6-10-25)21-27(24(26)2)22-34-37-17-18-38-30-12-8-13-32(40-34)35(30)37/h4-16,19,22,28H,17-18,20-21H2,1-3H3/q+1.
What are the key properties of 2-[(E)-[3-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-2-methyl-5-phenylcyclohex-2-en-1-ylidene]methyl]-9-oxa-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?
2-[(E)-[3-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-2-methyl-5-phenylcyclohex-2-en-1-ylidene]methyl]-9-oxa-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene has a molecular weight of 561.80 g/mol, XLogP of 8.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[3-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-2-methyl-5-phenylcyclohex-2-en-1-ylidene]methyl]-9-oxa-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene is sourced from PubChem (CID 20690163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).