5-[6-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)hexa-1,2,4-trienyl]-4-hydroxy-3-(2-naphthalen-1-yloxyethyl)-1,3-thiazole-2-thione

C34H28N2O2S3 — CID 90920189

IUPAC5-[6-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)hexa-1,2,4-trienyl]-4-hydroxy-3-(2-naphthalen-1-yloxyethyl)-1,3-thiazole-2-thione
SMILESCCN1C(=CC=CC=C=Cc2sc(=S)n(CCOc3cccc4ccccc34)c2O)Sc2c1ccc1ccccc21
InChIInChI=1S/C34H28N2O2S3/c1-2-35-28-21-20-25-13-8-10-16-27(25)32(28)41-31(35)19-6-4-3-5-18-30-33(37)36(34(39)40-30)22-23-38-29-17-11-14-24-12-7-9-15-26(24)29/h3-4,6-21,37H,2,22-23H2,1H3
InChIKeyFCDPEMOBXFQSFZ-UHFFFAOYSA-N
MW592.81 g/mol
LogP9.57
Rot. Bonds8

About 5-[6-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)hexa-1,2,4-trienyl]-4-hydroxy-3-(2-naphthalen-1-yloxyethyl)-1,3-thiazole-2-thione

5-[6-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)hexa-1,2,4-trienyl]-4-hydroxy-3-(2-naphthalen-1-yloxyethyl)-1,3-thiazole-2-thione (PubChem CID 90920189) has the molecular formula C34H28N2O2S3 and a molecular weight of 592.81 g/mol. Its IUPAC name is 5-[6-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)hexa-1,2,4-trienyl]-4-hydroxy-3-(2-naphthalen-1-yloxyethyl)-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-[6-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)hexa-1,2,4-trienyl]-4-hydroxy-3-(2-naphthalen-1-yloxyethyl)-1,3-thiazole-2-thione
PubChem CID90920189
Molecular FormulaC34H28N2O2S3
Molecular Weight592.81 g/mol
Exact Mass592.13
IUPAC Name5-[6-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)hexa-1,2,4-trienyl]-4-hydroxy-3-(2-naphthalen-1-yloxyethyl)-1,3-thiazole-2-thione
SMILESCCN1C(=CC=CC=C=Cc2sc(=S)n(CCOc3cccc4ccccc34)c2O)Sc2c1ccc1ccccc21
InChIInChI=1S/C34H28N2O2S3/c1-2-35-28-21-20-25-13-8-10-16-27(25)32(28)41-31(35)19-6-4-3-5-18-30-33(37)36(34(39)40-30)22-23-38-29-17-11-14-24-12-7-9-15-26(24)29/h3-4,6-21,37H,2,22-23H2,1H3
InChIKeyFCDPEMOBXFQSFZ-UHFFFAOYSA-N
XLogP9.57
TPSA37.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.81
LogP ≤ 59.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]buta-2,3-dienylidene]-1,3-benzothiazol-3-yl]acetic acid
CID 90729183
2-(3-methyl-5-quinolin-4-ylpenta-2,4-dienylidene)-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazole
CID 59975606
(2Z)-3-ethyl-2-[(Z)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole
CID 10223248
3-ethyl-2-[5-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]benzo[g][1,3]benzothiazole chloride
CID 57376392
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole
CID 171983763
4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-3-(2-naphthalen-1-yloxyethyl)-1,3-thiazol-2-one
CID 135968366
2-[4-[3-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]acetamide
CID 170839910
3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 3836710
3-[2-[4-(1-decyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]benzo[g][1,3]benzothiazol-3-yl]propane-1-sulfonic acid
CID 3006058
(2E)-3-heptyl-2-[(2E,4E)-5-(3-heptylbenzo[g][1,3]benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]benzo[g][1,3]benzothiazole
CID 58582687
(4Z)-4-[(2Z)-2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one
CID 58082016
2-[(2Z)-2-[(E)-3-(1-ethyl-8-fluoroquinolin-1-ium-4-yl)prop-2-enylidene]benzo[g][1,3]benzothiazol-3-yl]acetic acid
CID 14344139

Frequently Asked Questions

What is the IUPAC name of 5-[6-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)hexa-1,2,4-trienyl]-4-hydroxy-3-(2-naphthalen-1-yloxyethyl)-1,3-thiazole-2-thione?
The IUPAC name of 5-[6-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)hexa-1,2,4-trienyl]-4-hydroxy-3-(2-naphthalen-1-yloxyethyl)-1,3-thiazole-2-thione (CID 90920189) is 5-[6-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)hexa-1,2,4-trienyl]-4-hydroxy-3-(2-naphthalen-1-yloxyethyl)-1,3-thiazole-2-thione.
What is the SMILES notation for 5-[6-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)hexa-1,2,4-trienyl]-4-hydroxy-3-(2-naphthalen-1-yloxyethyl)-1,3-thiazole-2-thione?
The canonical SMILES for 5-[6-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)hexa-1,2,4-trienyl]-4-hydroxy-3-(2-naphthalen-1-yloxyethyl)-1,3-thiazole-2-thione is CCN1C(=CC=CC=C=Cc2sc(=S)n(CCOc3cccc4ccccc34)c2O)Sc2c1ccc1ccccc21.
What is the InChIKey of 5-[6-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)hexa-1,2,4-trienyl]-4-hydroxy-3-(2-naphthalen-1-yloxyethyl)-1,3-thiazole-2-thione?
The InChIKey is FCDPEMOBXFQSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2O2S3/c1-2-35-28-21-20-25-13-8-10-16-27(25)32(28)41-31(35)19-6-4-3-5-18-30-33(37)36(34(39)40-30)22-23-38-29-17-11-14-24-12-7-9-15-26(24)29/h3-4,6-21,37H,2,22-23H2,1H3.
What are the key properties of 5-[6-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)hexa-1,2,4-trienyl]-4-hydroxy-3-(2-naphthalen-1-yloxyethyl)-1,3-thiazole-2-thione?
5-[6-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)hexa-1,2,4-trienyl]-4-hydroxy-3-(2-naphthalen-1-yloxyethyl)-1,3-thiazole-2-thione has a molecular weight of 592.81 g/mol, XLogP of 9.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)hexa-1,2,4-trienyl]-4-hydroxy-3-(2-naphthalen-1-yloxyethyl)-1,3-thiazole-2-thione is sourced from PubChem (CID 90920189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).