2-[4-(1-butan-2-ylnaphthalen-2-yl)sulfanyl-2-ethylhexa-2,4-dienylidene]-1-ethylbenzo[e][1,3]benzothiazole

C35H37NS2 — CID 123280638

IUPAC2-[4-(1-butan-2-ylnaphthalen-2-yl)sulfanyl-2-ethylhexa-2,4-dienylidene]-1-ethylbenzo[e][1,3]benzothiazole
SMILESCC=C(C=C(C=C1Sc2ccc3ccccc3c2N1CC)CC)Sc1ccc2ccccc2c1C(C)CC
InChIInChI=1S/C35H37NS2/c1-6-24(5)34-29-16-12-10-14-26(29)18-20-31(34)37-28(8-3)22-25(7-2)23-33-36(9-4)35-30-17-13-11-15-27(30)19-21-32(35)38-33/h8,10-24H,6-7,9H2,1-5H3
InChIKeyPPFDIUOITDNFFP-UHFFFAOYSA-N
MW535.82 g/mol
LogP11.31
Rot. Bonds8

About 2-[4-(1-butan-2-ylnaphthalen-2-yl)sulfanyl-2-ethylhexa-2,4-dienylidene]-1-ethylbenzo[e][1,3]benzothiazole

2-[4-(1-butan-2-ylnaphthalen-2-yl)sulfanyl-2-ethylhexa-2,4-dienylidene]-1-ethylbenzo[e][1,3]benzothiazole (PubChem CID 123280638) has the molecular formula C35H37NS2 and a molecular weight of 535.82 g/mol. Its IUPAC name is 2-[4-(1-butan-2-ylnaphthalen-2-yl)sulfanyl-2-ethylhexa-2,4-dienylidene]-1-ethylbenzo[e][1,3]benzothiazole.

Molecular Properties

Compound Name2-[4-(1-butan-2-ylnaphthalen-2-yl)sulfanyl-2-ethylhexa-2,4-dienylidene]-1-ethylbenzo[e][1,3]benzothiazole
PubChem CID123280638
Molecular FormulaC35H37NS2
Molecular Weight535.82 g/mol
Exact Mass535.24
IUPAC Name2-[4-(1-butan-2-ylnaphthalen-2-yl)sulfanyl-2-ethylhexa-2,4-dienylidene]-1-ethylbenzo[e][1,3]benzothiazole
SMILESCC=C(C=C(C=C1Sc2ccc3ccccc3c2N1CC)CC)Sc1ccc2ccccc2c1C(C)CC
InChIInChI=1S/C35H37NS2/c1-6-24(5)34-29-16-12-10-14-26(29)18-20-31(34)37-28(8-3)22-25(7-2)23-33-36(9-4)35-30-17-13-11-15-27(30)19-21-32(35)38-33/h8,10-24H,6-7,9H2,1-5H3
InChIKeyPPFDIUOITDNFFP-UHFFFAOYSA-N
XLogP11.31
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.82
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-1-ethyl-2-[(2E)-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazole bromide
CID 54600077
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
1-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-N-(4-methylphenyl)propan-2-imine;hydroiodide
CID 170853992
(2Z)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole
CID 177449935
1-ethyl-2-[3-(1-ethyl-2H-benzo[e][1,3]benzothiazol-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole
CID 59772160
N-methyl-2-[3-[(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]pent-2-enylsulfanyl]naphthalen-1-amine
CID 142898207
2-[(Z,4E)-4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-1-phenylbut-2-enylidene]propanedinitrile
CID 6436715
3-acetyl-6-[(Z)-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]pyran-2,4-dione
CID 91744290
(1E)-1-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butan-2-one
CID 759310
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-[2-[(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
CID 4657394
3-ethyl-5-[4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)but-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5027302

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-butan-2-ylnaphthalen-2-yl)sulfanyl-2-ethylhexa-2,4-dienylidene]-1-ethylbenzo[e][1,3]benzothiazole?
The IUPAC name of 2-[4-(1-butan-2-ylnaphthalen-2-yl)sulfanyl-2-ethylhexa-2,4-dienylidene]-1-ethylbenzo[e][1,3]benzothiazole (CID 123280638) is 2-[4-(1-butan-2-ylnaphthalen-2-yl)sulfanyl-2-ethylhexa-2,4-dienylidene]-1-ethylbenzo[e][1,3]benzothiazole.
What is the SMILES notation for 2-[4-(1-butan-2-ylnaphthalen-2-yl)sulfanyl-2-ethylhexa-2,4-dienylidene]-1-ethylbenzo[e][1,3]benzothiazole?
The canonical SMILES for 2-[4-(1-butan-2-ylnaphthalen-2-yl)sulfanyl-2-ethylhexa-2,4-dienylidene]-1-ethylbenzo[e][1,3]benzothiazole is CC=C(C=C(C=C1Sc2ccc3ccccc3c2N1CC)CC)Sc1ccc2ccccc2c1C(C)CC.
What is the InChIKey of 2-[4-(1-butan-2-ylnaphthalen-2-yl)sulfanyl-2-ethylhexa-2,4-dienylidene]-1-ethylbenzo[e][1,3]benzothiazole?
The InChIKey is PPFDIUOITDNFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37NS2/c1-6-24(5)34-29-16-12-10-14-26(29)18-20-31(34)37-28(8-3)22-25(7-2)23-33-36(9-4)35-30-17-13-11-15-27(30)19-21-32(35)38-33/h8,10-24H,6-7,9H2,1-5H3.
What are the key properties of 2-[4-(1-butan-2-ylnaphthalen-2-yl)sulfanyl-2-ethylhexa-2,4-dienylidene]-1-ethylbenzo[e][1,3]benzothiazole?
2-[4-(1-butan-2-ylnaphthalen-2-yl)sulfanyl-2-ethylhexa-2,4-dienylidene]-1-ethylbenzo[e][1,3]benzothiazole has a molecular weight of 535.82 g/mol, XLogP of 11.31, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-butan-2-ylnaphthalen-2-yl)sulfanyl-2-ethylhexa-2,4-dienylidene]-1-ethylbenzo[e][1,3]benzothiazole is sourced from PubChem (CID 123280638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).