[5-chloro-2-[(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]-1-benzothiophen-3-yl]methanesulfonic acid;ethene

C27H26ClNO3S3 — CID 91512483

IUPAC[5-chloro-2-[(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]-1-benzothiophen-3-yl]methanesulfonic acid;ethene
SMILESC=C.C=C.CCN1C(=Cc2sc3ccc(Cl)cc3c2CS(=O)(=O)O)Sc2ccc3ccccc3c21
InChIInChI=1S/C23H18ClNO3S3.2C2H4/c1-2-25-22(30-20-9-7-14-5-3-4-6-16(14)23(20)25)12-21-18(13-31(26,27)28)17-11-15(24)8-10-19(17)29-21;2*1-2/h3-12H,2,13H2,1H3,(H,26,27,28);2*1-2H2
InChIKeyPNCFFOQWSYKAQY-UHFFFAOYSA-N
MW544.16 g/mol
LogP8.63
Rot. Bonds4

About [5-chloro-2-[(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]-1-benzothiophen-3-yl]methanesulfonic acid;ethene

[5-chloro-2-[(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]-1-benzothiophen-3-yl]methanesulfonic acid;ethene (PubChem CID 91512483) has the molecular formula C27H26ClNO3S3 and a molecular weight of 544.16 g/mol. Its IUPAC name is [5-chloro-2-[(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]-1-benzothiophen-3-yl]methanesulfonic acid;ethene.

Molecular Properties

Compound Name[5-chloro-2-[(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]-1-benzothiophen-3-yl]methanesulfonic acid;ethene
PubChem CID91512483
Molecular FormulaC27H26ClNO3S3
Molecular Weight544.16 g/mol
Exact Mass543.08
IUPAC Name[5-chloro-2-[(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]-1-benzothiophen-3-yl]methanesulfonic acid;ethene
SMILESC=C.C=C.CCN1C(=Cc2sc3ccc(Cl)cc3c2CS(=O)(=O)O)Sc2ccc3ccccc3c21
InChIInChI=1S/C23H18ClNO3S3.2C2H4/c1-2-25-22(30-20-9-7-14-5-3-4-6-16(14)23(20)25)12-21-18(13-31(26,27)28)17-11-15(24)8-10-19(17)29-21;2*1-2/h3-12H,2,13H2,1H3,(H,26,27,28);2*1-2H2
InChIKeyPNCFFOQWSYKAQY-UHFFFAOYSA-N
XLogP8.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.16
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[5-chloro-2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-benzothiophen-3-yl]methanesulfonic acid
CID 59960582
4-[5-chloro-2-[[5-chloro-3-(3-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]-1-benzothiophen-3-yl]butane-2-sulfonic acid;N,N-diethylethanamine
CID 91444108
3-[5-chloro-2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 59870347
3-[2-[2-[(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
CID 73187219
(2Z)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole
CID 177449935
3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
CID 88802907
3-acetyl-6-[(Z)-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]pyran-2,4-dione
CID 91744290
ethene;[2-[2-[[1-(2-hydroxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonic acid
CID 91334356
3-(2-methylidenebenzo[e][1,3]benzothiazol-1-yl)propane-1-sulfonic acid;triethylazanium
CID 161007583
2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium perchlorate
CID 160673546
[2-[[(4Z)-3-methyl-5-oxo-4-[(2Z)-2-[3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-1-benzothiophen-3-yl]methanesulfonic acid
CID 59945253
2-[(Z,4E)-4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-1-phenylbut-2-enylidene]propanedinitrile
CID 6436715

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]-1-benzothiophen-3-yl]methanesulfonic acid;ethene?
The IUPAC name of [5-chloro-2-[(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]-1-benzothiophen-3-yl]methanesulfonic acid;ethene (CID 91512483) is [5-chloro-2-[(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]-1-benzothiophen-3-yl]methanesulfonic acid;ethene.
What is the SMILES notation for [5-chloro-2-[(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]-1-benzothiophen-3-yl]methanesulfonic acid;ethene?
The canonical SMILES for [5-chloro-2-[(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]-1-benzothiophen-3-yl]methanesulfonic acid;ethene is C=C.C=C.CCN1C(=Cc2sc3ccc(Cl)cc3c2CS(=O)(=O)O)Sc2ccc3ccccc3c21.
What is the InChIKey of [5-chloro-2-[(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]-1-benzothiophen-3-yl]methanesulfonic acid;ethene?
The InChIKey is PNCFFOQWSYKAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO3S3.2C2H4/c1-2-25-22(30-20-9-7-14-5-3-4-6-16(14)23(20)25)12-21-18(13-31(26,27)28)17-11-15(24)8-10-19(17)29-21;2*1-2/h3-12H,2,13H2,1H3,(H,26,27,28);2*1-2H2.
What are the key properties of [5-chloro-2-[(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]-1-benzothiophen-3-yl]methanesulfonic acid;ethene?
[5-chloro-2-[(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]-1-benzothiophen-3-yl]methanesulfonic acid;ethene has a molecular weight of 544.16 g/mol, XLogP of 8.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]-1-benzothiophen-3-yl]methanesulfonic acid;ethene is sourced from PubChem (CID 91512483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).