(2E)-3-ethyl-2-[(E)-3-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole chloride

C33H29ClN2S2 — CID 45266482

IUPAC(2E)-3-ethyl-2-[(E)-3-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole chloride
SMILESCCN1/C(=C\C=C\c2sc(-c3ccccc3)c(-c3ccccc3)[n+]2CC)Sc2c1ccc1ccccc21.[Cl-]
InChIInChI=1S/C33H29N2S2.ClH/c1-3-34-28-23-22-24-14-11-12-19-27(24)33(28)37-29(34)20-13-21-30-35(4-2)31(25-15-7-5-8-16-25)32(36-30)26-17-9-6-10-18-26;/h5-23H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKeyXMUPGSHCCWRJKT-UHFFFAOYSA-M
MW553.20 g/mol
LogP6.03
Rot. Bonds6

About (2E)-3-ethyl-2-[(E)-3-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole chloride

(2E)-3-ethyl-2-[(E)-3-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole chloride (PubChem CID 45266482) has the molecular formula C33H29ClN2S2 and a molecular weight of 553.20 g/mol. Its IUPAC name is (2E)-3-ethyl-2-[(E)-3-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole chloride.

Molecular Properties

Compound Name(2E)-3-ethyl-2-[(E)-3-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole chloride
PubChem CID45266482
Molecular FormulaC33H29ClN2S2
Molecular Weight553.20 g/mol
Exact Mass552.15
IUPAC Name(2E)-3-ethyl-2-[(E)-3-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole chloride
SMILESCCN1/C(=C\C=C\c2sc(-c3ccccc3)c(-c3ccccc3)[n+]2CC)Sc2c1ccc1ccccc21.[Cl-]
InChIInChI=1S/C33H29N2S2.ClH/c1-3-34-28-23-22-24-14-11-12-19-27(24)33(28)37-29(34)20-13-21-30-35(4-2)31(25-15-7-5-8-16-25)32(36-30)26-17-9-6-10-18-26;/h5-23H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKeyXMUPGSHCCWRJKT-UHFFFAOYSA-M
XLogP6.03
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.20
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-ethyl-2-[(E)-3-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole chloride?
The IUPAC name of (2E)-3-ethyl-2-[(E)-3-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole chloride (CID 45266482) is (2E)-3-ethyl-2-[(E)-3-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole chloride.
What is the SMILES notation for (2E)-3-ethyl-2-[(E)-3-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole chloride?
The canonical SMILES for (2E)-3-ethyl-2-[(E)-3-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole chloride is CCN1/C(=C\C=C\c2sc(-c3ccccc3)c(-c3ccccc3)[n+]2CC)Sc2c1ccc1ccccc21.[Cl-].
What is the InChIKey of (2E)-3-ethyl-2-[(E)-3-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole chloride?
The InChIKey is XMUPGSHCCWRJKT-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H29N2S2.ClH/c1-3-34-28-23-22-24-14-11-12-19-27(24)33(28)37-29(34)20-13-21-30-35(4-2)31(25-15-7-5-8-16-25)32(36-30)26-17-9-6-10-18-26;/h5-23H,3-4H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (2E)-3-ethyl-2-[(E)-3-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole chloride?
(2E)-3-ethyl-2-[(E)-3-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole chloride has a molecular weight of 553.20 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-ethyl-2-[(E)-3-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole chloride is sourced from PubChem (CID 45266482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).