2-[2-[(E)-[3-methyl-5-nitro-1-(2-phenoxyethyl)-3-(thiophen-3-ylmethyl)indol-2-ylidene]methyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]ethylphosphonic acid

C36H33N3O6PS2+ — CID 58058145

IUPAC2-[2-[(E)-[3-methyl-5-nitro-1-(2-phenoxyethyl)-3-(thiophen-3-ylmethyl)indol-2-ylidene]methyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]ethylphosphonic acid
SMILESCC1(Cc2ccsc2)/C(=C\c2sc3c4ccccc4ccc3[n+]2CCP(=O)(O)O)N(CCOc2ccccc2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C36H32N3O6PS2/c1-36(23-25-15-20-47-24-25)30-21-27(39(40)41)12-14-31(30)37(16-18-45-28-8-3-2-4-9-28)33(36)22-34-38(17-19-46(42,43)44)32-13-11-26-7-5-6-10-29(26)35(32)48-34/h2-15,20-22,24H,16-19,23H2,1H3,(H-,42,43,44)/p+1
InChIKeyMFCSJCYXDLEHEN-UHFFFAOYSA-O
MW698.78 g/mol
LogP7.93
Rot. Bonds11

About 2-[2-[(E)-[3-methyl-5-nitro-1-(2-phenoxyethyl)-3-(thiophen-3-ylmethyl)indol-2-ylidene]methyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]ethylphosphonic acid

2-[2-[(E)-[3-methyl-5-nitro-1-(2-phenoxyethyl)-3-(thiophen-3-ylmethyl)indol-2-ylidene]methyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]ethylphosphonic acid (PubChem CID 58058145) has the molecular formula C36H33N3O6PS2+ and a molecular weight of 698.78 g/mol. Its IUPAC name is 2-[2-[(E)-[3-methyl-5-nitro-1-(2-phenoxyethyl)-3-(thiophen-3-ylmethyl)indol-2-ylidene]methyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[2-[(E)-[3-methyl-5-nitro-1-(2-phenoxyethyl)-3-(thiophen-3-ylmethyl)indol-2-ylidene]methyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]ethylphosphonic acid
PubChem CID58058145
Molecular FormulaC36H33N3O6PS2+
Molecular Weight698.78 g/mol
Exact Mass698.15
IUPAC Name2-[2-[(E)-[3-methyl-5-nitro-1-(2-phenoxyethyl)-3-(thiophen-3-ylmethyl)indol-2-ylidene]methyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]ethylphosphonic acid
SMILESCC1(Cc2ccsc2)/C(=C\c2sc3c4ccccc4ccc3[n+]2CCP(=O)(O)O)N(CCOc2ccccc2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C36H32N3O6PS2/c1-36(23-25-15-20-47-24-25)30-21-27(39(40)41)12-14-31(30)37(16-18-45-28-8-3-2-4-9-28)33(36)22-34-38(17-19-46(42,43)44)32-13-11-26-7-5-6-10-29(26)35(32)48-34/h2-15,20-22,24H,16-19,23H2,1H3,(H-,42,43,44)/p+1
InChIKeyMFCSJCYXDLEHEN-UHFFFAOYSA-O
XLogP7.93
TPSA117.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.78
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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-[2-[(E)-[3-methyl-5-nitro-1-(2-phenoxyethyl)-3-(thiophen-3-ylmethyl)indol-2-ylidene]methyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]ethylphosphonic acid?
The IUPAC name of 2-[2-[(E)-[3-methyl-5-nitro-1-(2-phenoxyethyl)-3-(thiophen-3-ylmethyl)indol-2-ylidene]methyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]ethylphosphonic acid (CID 58058145) is 2-[2-[(E)-[3-methyl-5-nitro-1-(2-phenoxyethyl)-3-(thiophen-3-ylmethyl)indol-2-ylidene]methyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[2-[(E)-[3-methyl-5-nitro-1-(2-phenoxyethyl)-3-(thiophen-3-ylmethyl)indol-2-ylidene]methyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]ethylphosphonic acid?
The canonical SMILES for 2-[2-[(E)-[3-methyl-5-nitro-1-(2-phenoxyethyl)-3-(thiophen-3-ylmethyl)indol-2-ylidene]methyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]ethylphosphonic acid is CC1(Cc2ccsc2)/C(=C\c2sc3c4ccccc4ccc3[n+]2CCP(=O)(O)O)N(CCOc2ccccc2)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2-[2-[(E)-[3-methyl-5-nitro-1-(2-phenoxyethyl)-3-(thiophen-3-ylmethyl)indol-2-ylidene]methyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]ethylphosphonic acid?
The InChIKey is MFCSJCYXDLEHEN-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H32N3O6PS2/c1-36(23-25-15-20-47-24-25)30-21-27(39(40)41)12-14-31(30)37(16-18-45-28-8-3-2-4-9-28)33(36)22-34-38(17-19-46(42,43)44)32-13-11-26-7-5-6-10-29(26)35(32)48-34/h2-15,20-22,24H,16-19,23H2,1H3,(H-,42,43,44)/p+1.
What are the key properties of 2-[2-[(E)-[3-methyl-5-nitro-1-(2-phenoxyethyl)-3-(thiophen-3-ylmethyl)indol-2-ylidene]methyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]ethylphosphonic acid?
2-[2-[(E)-[3-methyl-5-nitro-1-(2-phenoxyethyl)-3-(thiophen-3-ylmethyl)indol-2-ylidene]methyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]ethylphosphonic acid has a molecular weight of 698.78 g/mol, XLogP of 7.93, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-[3-methyl-5-nitro-1-(2-phenoxyethyl)-3-(thiophen-3-ylmethyl)indol-2-ylidene]methyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]ethylphosphonic acid is sourced from PubChem (CID 58058145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).