(2E)-5-(1,3-benzothiazol-2-yl)-2-[(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-2H-1,3-benzothiazol-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazole

C35H28N4S4 — CID 163582239

IUPAC(2E)-5-(1,3-benzothiazol-2-yl)-2-[(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-2H-1,3-benzothiazol-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazole
SMILESCCN1/C(=C\C=C\C2Sc3ccc(-c4nc5ccccc5s4)cc3N2CC)Sc2ccc(-c3nc4ccccc4s3)cc21
InChIInChI=1S/C35H28N4S4/c1-3-38-26-20-22(34-36-24-10-5-7-12-28(24)42-34)16-18-30(26)40-32(38)14-9-15-33-39(4-2)27-21-23(17-19-31(27)41-33)35-37-25-11-6-8-13-29(25)43-35/h5-21,32H,3-4H2,1-2H3/b14-9+,33-15+
InChIKeyGINHGTGSBBBEPH-HESXVLGDSA-N
MW632.91 g/mol
LogP10.53
Rot. Bonds6

About (2E)-5-(1,3-benzothiazol-2-yl)-2-[(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-2H-1,3-benzothiazol-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazole

(2E)-5-(1,3-benzothiazol-2-yl)-2-[(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-2H-1,3-benzothiazol-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazole (PubChem CID 163582239) has the molecular formula C35H28N4S4 and a molecular weight of 632.91 g/mol. Its IUPAC name is (2E)-5-(1,3-benzothiazol-2-yl)-2-[(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-2H-1,3-benzothiazol-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazole.

Molecular Properties

Compound Name(2E)-5-(1,3-benzothiazol-2-yl)-2-[(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-2H-1,3-benzothiazol-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazole
PubChem CID163582239
Molecular FormulaC35H28N4S4
Molecular Weight632.91 g/mol
Exact Mass632.12
IUPAC Name(2E)-5-(1,3-benzothiazol-2-yl)-2-[(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-2H-1,3-benzothiazol-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazole
SMILESCCN1/C(=C\C=C\C2Sc3ccc(-c4nc5ccccc5s4)cc3N2CC)Sc2ccc(-c3nc4ccccc4s3)cc21
InChIInChI=1S/C35H28N4S4/c1-3-38-26-20-22(34-36-24-10-5-7-12-28(24)42-34)16-18-30(26)40-32(38)14-9-15-33-39(4-2)27-21-23(17-19-31(27)41-33)35-37-25-11-6-8-13-29(25)43-35/h5-21,32H,3-4H2,1-2H3/b14-9+,33-15+
InChIKeyGINHGTGSBBBEPH-HESXVLGDSA-N
XLogP10.53
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.91
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-2-ylidene]ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3604919
3-ethyl-2-[7-(3-ethyl-2H-1,3-benzothiazol-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole
CID 57355481
5-[2-[6-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-2-ylidene]ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3531149
2-(1,3-benzothiazol-2-yl)-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enenitrile
CID 76662121
2-(4-ethylphenyl)-1,3-benzothiazole
CID 17307932
4-(1,3-benzothiazol-2-yl)benzene-1,2-diol
CID 3027254
(2Z)-2-[(Z)-3-(1,3-benzothiazol-2-yl)-2-methylsulfanylprop-2-enylidene]-3-ethyl-1,3-benzothiazole
CID 89138526
6-(1,3-benzothiazol-2-yl)-9-ethylcarbazole-3-carbaldehyde
CID 141259148
4-(1,3-benzothiazol-2-yl)-2-[(2-methylpiperidin-1-yl)methyl]phenol
CID 135891012
2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 130389356
3-ethyl-2-[3-(3-ethyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide
CID 159299617
5-(1,3-benzothiazol-2-yl)-2-methylaniline
CID 735970

Frequently Asked Questions

What is the IUPAC name of (2E)-5-(1,3-benzothiazol-2-yl)-2-[(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-2H-1,3-benzothiazol-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazole?
The IUPAC name of (2E)-5-(1,3-benzothiazol-2-yl)-2-[(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-2H-1,3-benzothiazol-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazole (CID 163582239) is (2E)-5-(1,3-benzothiazol-2-yl)-2-[(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-2H-1,3-benzothiazol-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazole.
What is the SMILES notation for (2E)-5-(1,3-benzothiazol-2-yl)-2-[(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-2H-1,3-benzothiazol-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazole?
The canonical SMILES for (2E)-5-(1,3-benzothiazol-2-yl)-2-[(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-2H-1,3-benzothiazol-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazole is CCN1/C(=C\C=C\C2Sc3ccc(-c4nc5ccccc5s4)cc3N2CC)Sc2ccc(-c3nc4ccccc4s3)cc21.
What is the InChIKey of (2E)-5-(1,3-benzothiazol-2-yl)-2-[(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-2H-1,3-benzothiazol-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazole?
The InChIKey is GINHGTGSBBBEPH-HESXVLGDSA-N. The full InChI is InChI=1S/C35H28N4S4/c1-3-38-26-20-22(34-36-24-10-5-7-12-28(24)42-34)16-18-30(26)40-32(38)14-9-15-33-39(4-2)27-21-23(17-19-31(27)41-33)35-37-25-11-6-8-13-29(25)43-35/h5-21,32H,3-4H2,1-2H3/b14-9+,33-15+.
What are the key properties of (2E)-5-(1,3-benzothiazol-2-yl)-2-[(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-2H-1,3-benzothiazol-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazole?
(2E)-5-(1,3-benzothiazol-2-yl)-2-[(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-2H-1,3-benzothiazol-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazole has a molecular weight of 632.91 g/mol, XLogP of 10.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-(1,3-benzothiazol-2-yl)-2-[(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-2H-1,3-benzothiazol-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazole is sourced from PubChem (CID 163582239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).