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

C32H30N2O3S4 — CID 59907404

IUPAC2-[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
SMILESCSc1ccc2c(c1)N(CC=O)/C(=C/C1=CC3=C/C(=C/c4sc5ccc(SC)cc5[n+]4CC(=O)[O-])CCC3CC1)S2
InChIInChI=1S/C32H30N2O3S4/c1-38-24-7-9-28-26(17-24)33(11-12-35)30(40-28)15-20-3-5-22-6-4-21(14-23(22)13-20)16-31-34(19-32(36)37)27-18-25(39-2)8-10-29(27)41-31/h7-10,12-18,22H,3-6,11,19H2,1-2H3
InChIKeyHYAFDKPUTOIICA-UHFFFAOYSA-N
MW618.87 g/mol
LogP6.48
Rot. Bonds8

About 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

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 (PubChem CID 59907404) has the molecular formula C32H30N2O3S4 and a molecular weight of 618.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID59907404
Molecular FormulaC32H30N2O3S4
Molecular Weight618.87 g/mol
Exact Mass618.11
IUPAC Name2-[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
SMILESCSc1ccc2c(c1)N(CC=O)/C(=C/C1=CC3=C/C(=C/c4sc5ccc(SC)cc5[n+]4CC(=O)[O-])CCC3CC1)S2
InChIInChI=1S/C32H30N2O3S4/c1-38-24-7-9-28-26(17-24)33(11-12-35)30(40-28)15-20-3-5-22-6-4-21(14-23(22)13-20)16-31-34(19-32(36)37)27-18-25(39-2)8-10-29(27)41-31/h7-10,12-18,22H,3-6,11,19H2,1-2H3
InChIKeyHYAFDKPUTOIICA-UHFFFAOYSA-N
XLogP6.48
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.87
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
(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
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
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
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-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
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
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
6-[(2Z)-2-[[(7E)-7-[[3-(5-carboxypentyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexanoic acid
CID 162075235

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSc1ccc2c(c1)N(CC=O)/C(=C/C1=CC3=C/C(=C/c4sc5ccc(SC)cc5[n+]4CC(=O)[O-])CCC3CC1)S2.
What is the InChIKey of 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?
The InChIKey is HYAFDKPUTOIICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O3S4/c1-38-24-7-9-28-26(17-24)33(11-12-35)30(40-28)15-20-3-5-22-6-4-21(14-23(22)13-20)16-31-34(19-32(36)37)27-18-25(39-2)8-10-29(27)41-31/h7-10,12-18,22H,3-6,11,19H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 618.87 g/mol, XLogP of 6.48, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59907404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).