2-methyl-N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-(2-methylpropanoylamino)propyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]propyl]propanamide

C52H57N4O2S2+ — CID 21020925

IUPAC2-methyl-N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-(2-methylpropanoylamino)propyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]propyl]propanamide
SMILESCC(C)C(=O)NCCCN1/C(=C/C2=CC3=C/C(=C/c4sc5cc(-c6ccccc6)ccc5[n+]4CCCNC(=O)C(C)C)CCC3CC2)Sc2cc(-c3ccccc3)ccc21
InChIInChI=1S/C52H56N4O2S2/c1-35(2)51(57)53-25-11-27-55-45-23-21-42(39-13-7-5-8-14-39)33-47(45)59-49(55)31-37-17-19-41-20-18-38(30-44(41)29-37)32-50-56(28-12-26-54-52(58)36(3)4)46-24-22-43(34-48(46)60-50)40-15-9-6-10-16-40/h5-10,13-16,21-24,29-36,41H,11-12,17-20,25-28H2,1-4H3,(H-,53,54,57,58)/p+1
InChIKeyJVECISRNZFQVCV-UHFFFAOYSA-O
MW834.19 g/mol
LogP11.74
Rot. Bonds14

About 2-methyl-N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-(2-methylpropanoylamino)propyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]propyl]propanamide

2-methyl-N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-(2-methylpropanoylamino)propyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]propyl]propanamide (PubChem CID 21020925) has the molecular formula C52H57N4O2S2+ and a molecular weight of 834.19 g/mol. Its IUPAC name is 2-methyl-N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-(2-methylpropanoylamino)propyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]propyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-(2-methylpropanoylamino)propyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]propyl]propanamide
PubChem CID21020925
Molecular FormulaC52H57N4O2S2+
Molecular Weight834.19 g/mol
Exact Mass833.39
IUPAC Name2-methyl-N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-(2-methylpropanoylamino)propyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]propyl]propanamide
SMILESCC(C)C(=O)NCCCN1/C(=C/C2=CC3=C/C(=C/c4sc5cc(-c6ccccc6)ccc5[n+]4CCCNC(=O)C(C)C)CCC3CC2)Sc2cc(-c3ccccc3)ccc21
InChIInChI=1S/C52H56N4O2S2/c1-35(2)51(57)53-25-11-27-55-45-23-21-42(39-13-7-5-8-14-39)33-47(45)59-49(55)31-37-17-19-41-20-18-38(30-44(41)29-37)32-50-56(28-12-26-54-52(58)36(3)4)46-24-22-43(34-48(46)60-50)40-15-9-6-10-16-40/h5-10,13-16,21-24,29-36,41H,11-12,17-20,25-28H2,1-4H3,(H-,53,54,57,58)/p+1
InChIKeyJVECISRNZFQVCV-UHFFFAOYSA-O
XLogP11.74
TPSA65.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.19
LogP ≤ 511.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-(2-methylpropanoylamino)propyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]propyl]propanamide?
The IUPAC name of 2-methyl-N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-(2-methylpropanoylamino)propyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]propyl]propanamide (CID 21020925) is 2-methyl-N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-(2-methylpropanoylamino)propyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]propyl]propanamide.
What is the SMILES notation for 2-methyl-N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-(2-methylpropanoylamino)propyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]propyl]propanamide?
The canonical SMILES for 2-methyl-N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-(2-methylpropanoylamino)propyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]propyl]propanamide is CC(C)C(=O)NCCCN1/C(=C/C2=CC3=C/C(=C/c4sc5cc(-c6ccccc6)ccc5[n+]4CCCNC(=O)C(C)C)CCC3CC2)Sc2cc(-c3ccccc3)ccc21.
What is the InChIKey of 2-methyl-N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-(2-methylpropanoylamino)propyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]propyl]propanamide?
The InChIKey is JVECISRNZFQVCV-UHFFFAOYSA-O. The full InChI is InChI=1S/C52H56N4O2S2/c1-35(2)51(57)53-25-11-27-55-45-23-21-42(39-13-7-5-8-14-39)33-47(45)59-49(55)31-37-17-19-41-20-18-38(30-44(41)29-37)32-50-56(28-12-26-54-52(58)36(3)4)46-24-22-43(34-48(46)60-50)40-15-9-6-10-16-40/h5-10,13-16,21-24,29-36,41H,11-12,17-20,25-28H2,1-4H3,(H-,53,54,57,58)/p+1.
What are the key properties of 2-methyl-N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-(2-methylpropanoylamino)propyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]propyl]propanamide?
2-methyl-N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-(2-methylpropanoylamino)propyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]propyl]propanamide has a molecular weight of 834.19 g/mol, XLogP of 11.74, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-(2-methylpropanoylamino)propyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]propyl]propanamide is sourced from PubChem (CID 21020925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).