2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-3,4-dipropyl-1,3-benzothiazol-3-ium

C23H25N2S2+ — CID 90706695

IUPAC2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-3,4-dipropyl-1,3-benzothiazol-3-ium
SMILESCCCc1cccc2sc(C=CCc3nc4ccccc4s3)[n+](CCC)c12
InChIInChI=1S/C23H25N2S2/c1-3-9-17-10-7-13-20-23(17)25(16-4-2)22(27-20)15-8-14-21-24-18-11-5-6-12-19(18)26-21/h5-8,10-13,15H,3-4,9,14,16H2,1-2H3/q+1
InChIKeyGWFSHYZGHQDBDR-UHFFFAOYSA-N
MW393.60 g/mol
LogP6.42
Rot. Bonds7

About 2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-3,4-dipropyl-1,3-benzothiazol-3-ium

2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-3,4-dipropyl-1,3-benzothiazol-3-ium (PubChem CID 90706695) has the molecular formula C23H25N2S2+ and a molecular weight of 393.60 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-3,4-dipropyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-3,4-dipropyl-1,3-benzothiazol-3-ium
PubChem CID90706695
Molecular FormulaC23H25N2S2+
Molecular Weight393.60 g/mol
Exact Mass393.15
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-3,4-dipropyl-1,3-benzothiazol-3-ium
SMILESCCCc1cccc2sc(C=CCc3nc4ccccc4s3)[n+](CCC)c12
InChIInChI=1S/C23H25N2S2/c1-3-9-17-10-7-13-20-23(17)25(16-4-2)22(27-20)15-8-14-21-24-18-11-5-6-12-19(18)26-21/h5-8,10-13,15H,3-4,9,14,16H2,1-2H3/q+1
InChIKeyGWFSHYZGHQDBDR-UHFFFAOYSA-N
XLogP6.42
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.60
LogP ≤ 56.42
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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Related Compounds

2-[[2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenol
CID 54260021
5-(1,3-benzothiazol-2-yl)-N-ethylpent-3-en-1-amine
CID 79818317
4-[2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-5H-pyrano[2,3-d][1,3]thiazol-3-ium-3-yl]butane-1-sulfonic acid
CID 90981986
perchloric acid;2-propyl-1,3-benzothiazole
CID 158890819
4-(1,3-benzothiazol-2-yl)but-2-enoic acid
CID 79819074
5-(1,3-benzothiazol-2-yl)-N-[2-(ethylamino)ethyl]pentanamide
CID 119504813
N-(1,3-benzothiazol-2-ylmethyl)-N,5-dimethyl-4-propylthiophene-2-carboxamide
CID 18117561
2-(2-chloropentyl)-1,3-benzothiazole
CID 63203228
2-(2-chloroheptyl)-1,3-benzothiazole
CID 66459330
5-(1,3-benzothiazol-2-ylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine
CID 79819322
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
acetic acid;2-[(E)-3-cyclopentylprop-2-enyl]-1,3-benzothiazole
CID 143807230

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-3,4-dipropyl-1,3-benzothiazol-3-ium?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-3,4-dipropyl-1,3-benzothiazol-3-ium (CID 90706695) is 2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-3,4-dipropyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-3,4-dipropyl-1,3-benzothiazol-3-ium?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-3,4-dipropyl-1,3-benzothiazol-3-ium is CCCc1cccc2sc(C=CCc3nc4ccccc4s3)[n+](CCC)c12.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-3,4-dipropyl-1,3-benzothiazol-3-ium?
The InChIKey is GWFSHYZGHQDBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N2S2/c1-3-9-17-10-7-13-20-23(17)25(16-4-2)22(27-20)15-8-14-21-24-18-11-5-6-12-19(18)26-21/h5-8,10-13,15H,3-4,9,14,16H2,1-2H3/q+1.
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-3,4-dipropyl-1,3-benzothiazol-3-ium?
2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-3,4-dipropyl-1,3-benzothiazol-3-ium has a molecular weight of 393.60 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-3,4-dipropyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 90706695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).