5-cyclopentylsulfanyl-2-[(E)-[7-[(Z)-(5-cyclopentylsulfanyl-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium

C39H45N2S4+ — CID 20671314

IUPAC5-cyclopentylsulfanyl-2-[(E)-[7-[(Z)-(5-cyclopentylsulfanyl-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium
SMILESCCN1/C(=C/C2=CC3=C/C(=C/c4sc5ccc(SC6CCCC6)cc5[n+]4C)CCC3CC2)Sc2ccc(SC3CCCC3)cc21
InChIInChI=1S/C39H45N2S4/c1-3-41-35-25-33(43-31-10-6-7-11-31)17-19-37(35)45-39(41)23-27-13-15-28-14-12-26(20-29(28)21-27)22-38-40(2)34-24-32(16-18-36(34)44-38)42-30-8-4-5-9-30/h16-25,28,30-31H,3-15H2,1-2H3/q+1
InChIKeyIIXSFEIIXDMYCF-UHFFFAOYSA-N
MW670.07 g/mol
LogP11.71
Rot. Bonds7

About 5-cyclopentylsulfanyl-2-[(E)-[7-[(Z)-(5-cyclopentylsulfanyl-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium

5-cyclopentylsulfanyl-2-[(E)-[7-[(Z)-(5-cyclopentylsulfanyl-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium (PubChem CID 20671314) has the molecular formula C39H45N2S4+ and a molecular weight of 670.07 g/mol. Its IUPAC name is 5-cyclopentylsulfanyl-2-[(E)-[7-[(Z)-(5-cyclopentylsulfanyl-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name5-cyclopentylsulfanyl-2-[(E)-[7-[(Z)-(5-cyclopentylsulfanyl-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium
PubChem CID20671314
Molecular FormulaC39H45N2S4+
Molecular Weight670.07 g/mol
Exact Mass669.25
IUPAC Name5-cyclopentylsulfanyl-2-[(E)-[7-[(Z)-(5-cyclopentylsulfanyl-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium
SMILESCCN1/C(=C/C2=CC3=C/C(=C/c4sc5ccc(SC6CCCC6)cc5[n+]4C)CCC3CC2)Sc2ccc(SC3CCCC3)cc21
InChIInChI=1S/C39H45N2S4/c1-3-41-35-25-33(43-31-10-6-7-11-31)17-19-37(35)45-39(41)23-27-13-15-28-14-12-26(20-29(28)21-27)22-38-40(2)34-24-32(16-18-36(34)44-38)42-30-8-4-5-9-30/h16-25,28,30-31H,3-15H2,1-2H3/q+1
InChIKeyIIXSFEIIXDMYCF-UHFFFAOYSA-N
XLogP11.71
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.07
LogP ≤ 511.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-cyclopentylsulfanyl-2-[(E)-[7-[(Z)-(5-cyclopentylsulfanyl-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium with MolForge

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Launch Full Analysis

Related Compounds

2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-7-methylsulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene
CID 22086105
3-ethyl-2-[[7-[(3-ethyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-phenyl-1,3-benzothiazole
CID 74075189
3-ethyl-2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfinyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-5-methoxysulfanyl-1,3-benzothiazol-3-ium
CID 18725045
3-ethyl-2-[[7-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazole
CID 15962888
4-ethyl-2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-6-methylsulfanyl-1,4-benzothiazine
CID 170337045
(2Z)-5-(benzenesulfinyl)-2-[[(7E)-7-[[5-(benzenesulfinyl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-3-ethyl-1,3-benzothiazole
CID 23636741
2-[5-methylsulfanyl-2-[(E)-[7-[(Z)-[5-methylsulfanyl-3-(2-oxoethyl)-1,3-benzothiazol-2-ylidene]methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]acetate
CID 59907404
3-ethyl-2-[[7-[(3-ethyl-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-thiophen-2-yl-1,3-benzothiazole
CID 72511094
(2Z)-3-ethyl-2-[[(7E)-7-[(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-methoxy-1,3-benzothiazole
CID 44669224
3-ethyl-2-[(E)-[7-[(3-ethyl-5-methylsulfanyl-2H-1,3-benzothiazol-2-yl)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium
CID 58607716
3-[2-[2-[[7-[(3-ethyl-6,7-dihydrothieno[2,3-f][1,3]benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl]ethynylsulfanyloxy]propane-1-sulfonic acid
CID 74061369
2-[2-[(2Z)-2-[[(7E)-7-[[3-[2-(carboxymethoxy)ethyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-methyl-1,3-benzothiazol-3-yl]ethoxy]acetate
CID 58881614

Frequently Asked Questions

What is the IUPAC name of 5-cyclopentylsulfanyl-2-[(E)-[7-[(Z)-(5-cyclopentylsulfanyl-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium?
The IUPAC name of 5-cyclopentylsulfanyl-2-[(E)-[7-[(Z)-(5-cyclopentylsulfanyl-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium (CID 20671314) is 5-cyclopentylsulfanyl-2-[(E)-[7-[(Z)-(5-cyclopentylsulfanyl-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 5-cyclopentylsulfanyl-2-[(E)-[7-[(Z)-(5-cyclopentylsulfanyl-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium?
The canonical SMILES for 5-cyclopentylsulfanyl-2-[(E)-[7-[(Z)-(5-cyclopentylsulfanyl-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium is CCN1/C(=C/C2=CC3=C/C(=C/c4sc5ccc(SC6CCCC6)cc5[n+]4C)CCC3CC2)Sc2ccc(SC3CCCC3)cc21.
What is the InChIKey of 5-cyclopentylsulfanyl-2-[(E)-[7-[(Z)-(5-cyclopentylsulfanyl-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium?
The InChIKey is IIXSFEIIXDMYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N2S4/c1-3-41-35-25-33(43-31-10-6-7-11-31)17-19-37(35)45-39(41)23-27-13-15-28-14-12-26(20-29(28)21-27)22-38-40(2)34-24-32(16-18-36(34)44-38)42-30-8-4-5-9-30/h16-25,28,30-31H,3-15H2,1-2H3/q+1.
What are the key properties of 5-cyclopentylsulfanyl-2-[(E)-[7-[(Z)-(5-cyclopentylsulfanyl-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium?
5-cyclopentylsulfanyl-2-[(E)-[7-[(Z)-(5-cyclopentylsulfanyl-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium has a molecular weight of 670.07 g/mol, XLogP of 11.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentylsulfanyl-2-[(E)-[7-[(Z)-(5-cyclopentylsulfanyl-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 20671314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).