(2Z)-6-methoxy-2-[(2E,4E,6E)-8-(5-methoxy-2-methylphenyl)sulfanylnona-2,4,6,8-tetraenylidene]-3-methyl-1,3-benzothiazole

C26H27NO2S2 — CID 122536650

IUPAC(2Z)-6-methoxy-2-[(2E,4E,6E)-8-(5-methoxy-2-methylphenyl)sulfanylnona-2,4,6,8-tetraenylidene]-3-methyl-1,3-benzothiazole
SMILESC=C(/C=C/C=C/C=C/C=C1\Sc2cc(OC)ccc2N1C)Sc1cc(OC)ccc1C
InChIInChI=1S/C26H27NO2S2/c1-19-13-14-21(28-4)17-24(19)30-20(2)11-9-7-6-8-10-12-26-27(3)23-16-15-22(29-5)18-25(23)31-26/h6-18H,2H2,1,3-5H3/b7-6+,10-8+,11-9+,26-12-
InChIKeyDQXKRZDPIFYFQM-XVBPFFPSSA-N
MW449.64 g/mol
LogP7.37
Rot. Bonds8

About (2Z)-6-methoxy-2-[(2E,4E,6E)-8-(5-methoxy-2-methylphenyl)sulfanylnona-2,4,6,8-tetraenylidene]-3-methyl-1,3-benzothiazole

(2Z)-6-methoxy-2-[(2E,4E,6E)-8-(5-methoxy-2-methylphenyl)sulfanylnona-2,4,6,8-tetraenylidene]-3-methyl-1,3-benzothiazole (PubChem CID 122536650) has the molecular formula C26H27NO2S2 and a molecular weight of 449.64 g/mol. Its IUPAC name is (2Z)-6-methoxy-2-[(2E,4E,6E)-8-(5-methoxy-2-methylphenyl)sulfanylnona-2,4,6,8-tetraenylidene]-3-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name(2Z)-6-methoxy-2-[(2E,4E,6E)-8-(5-methoxy-2-methylphenyl)sulfanylnona-2,4,6,8-tetraenylidene]-3-methyl-1,3-benzothiazole
PubChem CID122536650
Molecular FormulaC26H27NO2S2
Molecular Weight449.64 g/mol
Exact Mass449.15
IUPAC Name(2Z)-6-methoxy-2-[(2E,4E,6E)-8-(5-methoxy-2-methylphenyl)sulfanylnona-2,4,6,8-tetraenylidene]-3-methyl-1,3-benzothiazole
SMILESC=C(/C=C/C=C/C=C/C=C1\Sc2cc(OC)ccc2N1C)Sc1cc(OC)ccc1C
InChIInChI=1S/C26H27NO2S2/c1-19-13-14-21(28-4)17-24(19)30-20(2)11-9-7-6-8-10-12-26-27(3)23-16-15-22(29-5)18-25(23)31-26/h6-18H,2H2,1,3-5H3/b7-6+,10-8+,11-9+,26-12-
InChIKeyDQXKRZDPIFYFQM-XVBPFFPSSA-N
XLogP7.37
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-6-methoxy-2-[(2E,4E,6E)-7-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-3-methyl-1,3-benzothiazole
CID 122534805
3-methoxy-10-methylphenothiazine
CID 18761115
(2Z)-2-[(2E,4E,6E)-7-(6-ethyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-6-methoxy-3-methyl-1,3-benzothiazole
CID 159020566
3-butyl-2-[4-(2-methylphenyl)sulfanylpenta-2,4-dienylidene]-1,3-benzothiazole
CID 89484361
7-methoxy-N,10-dimethylphenothiazin-3-amine
CID 70686558
(2Z)-3-ethyl-2-ethylidene-6-methoxy-1,3-benzothiazole
CID 59989538
(1Z)-1-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-N-[(E)-(4-methoxyphenyl)methylideneamino]methanamine
CID 45147049
4-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)but-2-enal
CID 123647672
(2Z)-2-[(2E,4E)-5-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3,6-dimethyl-1,3-benzothiazole iodide
CID 6540448
(5E)-5-[(2Z)-2-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 6066539
3-(3-methoxy-7-methylphenothiazin-10-yl)propyl prop-2-enoate
CID 118545445
2-[(2Z)-6-methoxy-2-[(E)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]acetic acid
CID 18730335

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-methoxy-2-[(2E,4E,6E)-8-(5-methoxy-2-methylphenyl)sulfanylnona-2,4,6,8-tetraenylidene]-3-methyl-1,3-benzothiazole?
The IUPAC name of (2Z)-6-methoxy-2-[(2E,4E,6E)-8-(5-methoxy-2-methylphenyl)sulfanylnona-2,4,6,8-tetraenylidene]-3-methyl-1,3-benzothiazole (CID 122536650) is (2Z)-6-methoxy-2-[(2E,4E,6E)-8-(5-methoxy-2-methylphenyl)sulfanylnona-2,4,6,8-tetraenylidene]-3-methyl-1,3-benzothiazole.
What is the SMILES notation for (2Z)-6-methoxy-2-[(2E,4E,6E)-8-(5-methoxy-2-methylphenyl)sulfanylnona-2,4,6,8-tetraenylidene]-3-methyl-1,3-benzothiazole?
The canonical SMILES for (2Z)-6-methoxy-2-[(2E,4E,6E)-8-(5-methoxy-2-methylphenyl)sulfanylnona-2,4,6,8-tetraenylidene]-3-methyl-1,3-benzothiazole is C=C(/C=C/C=C/C=C/C=C1\Sc2cc(OC)ccc2N1C)Sc1cc(OC)ccc1C.
What is the InChIKey of (2Z)-6-methoxy-2-[(2E,4E,6E)-8-(5-methoxy-2-methylphenyl)sulfanylnona-2,4,6,8-tetraenylidene]-3-methyl-1,3-benzothiazole?
The InChIKey is DQXKRZDPIFYFQM-XVBPFFPSSA-N. The full InChI is InChI=1S/C26H27NO2S2/c1-19-13-14-21(28-4)17-24(19)30-20(2)11-9-7-6-8-10-12-26-27(3)23-16-15-22(29-5)18-25(23)31-26/h6-18H,2H2,1,3-5H3/b7-6+,10-8+,11-9+,26-12-.
What are the key properties of (2Z)-6-methoxy-2-[(2E,4E,6E)-8-(5-methoxy-2-methylphenyl)sulfanylnona-2,4,6,8-tetraenylidene]-3-methyl-1,3-benzothiazole?
(2Z)-6-methoxy-2-[(2E,4E,6E)-8-(5-methoxy-2-methylphenyl)sulfanylnona-2,4,6,8-tetraenylidene]-3-methyl-1,3-benzothiazole has a molecular weight of 449.64 g/mol, XLogP of 7.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-methoxy-2-[(2E,4E,6E)-8-(5-methoxy-2-methylphenyl)sulfanylnona-2,4,6,8-tetraenylidene]-3-methyl-1,3-benzothiazole is sourced from PubChem (CID 122536650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).