2-[3-(3-benzyl-5-chloro-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium

C29H28ClN2S+ — CID 72533045

IUPAC2-[3-(3-benzyl-5-chloro-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium
SMILESCC[n+]1c(C=CC=C2N(C)c3ccc(Cl)cc3C2(C)Cc2ccccc2)sc2ccccc21
InChIInChI=1S/C29H28ClN2S/c1-4-32-25-13-8-9-14-26(25)33-28(32)16-10-15-27-29(2,20-21-11-6-5-7-12-21)23-19-22(30)17-18-24(23)31(27)3/h5-19H,4,20H2,1-3H3/q+1
InChIKeyUREODEHQEXDICR-UHFFFAOYSA-N
MW472.08 g/mol
LogP7.41
Rot. Bonds5

About 2-[3-(3-benzyl-5-chloro-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium

2-[3-(3-benzyl-5-chloro-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium (PubChem CID 72533045) has the molecular formula C29H28ClN2S+ and a molecular weight of 472.08 g/mol. Its IUPAC name is 2-[3-(3-benzyl-5-chloro-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name2-[3-(3-benzyl-5-chloro-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium
PubChem CID72533045
Molecular FormulaC29H28ClN2S+
Molecular Weight472.08 g/mol
Exact Mass471.17
IUPAC Name2-[3-(3-benzyl-5-chloro-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium
SMILESCC[n+]1c(C=CC=C2N(C)c3ccc(Cl)cc3C2(C)Cc2ccccc2)sc2ccccc21
InChIInChI=1S/C29H28ClN2S/c1-4-32-25-13-8-9-14-26(25)33-28(32)16-10-15-27-29(2,20-21-11-6-5-7-12-21)23-19-22(30)17-18-24(23)31(27)3/h5-19H,4,20H2,1-3H3/q+1
InChIKeyUREODEHQEXDICR-UHFFFAOYSA-N
XLogP7.41
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.08
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(E,3E)-3-(3-benzyl-1,3-dimethylbenzo[f]indol-2-ylidene)prop-1-enyl]-3-butyl-1,3-benzothiazol-3-ium
CID 59215562
3-ethyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium
CID 2859122
2-[3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium
CID 72533055
3-ethyl-5,6-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium
CID 6997894
3-ethyl-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-1,3-benzothiazol-3-ium
CID 118242626
2-[(E,3E)-3-[1-[[4-[[4-[[(2E)-1,3-dimethyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]phenyl]methyl]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium
CID 89424735
(2E)-2-[(E)-3-(1-benzyl-1,3-dimethylcyclopenta[a]naphthalen-2-yl)prop-2-enylidene]-5-chloro-1,3,3-trimethylindole
CID 58587024
3-benzyl-2-[9-(3-benzyl-1,3-dimethyl-5-nitroindol-1-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,3-dimethyl-5-nitroindole
CID 76785083
5,7-dichloro-2-[3-[3-[[4-[[2-[3-(5,7-dichloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylindol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium;bis(4-methylbenzenesulfonate)
CID 158056909
3-ethyl-5-methyl-4-phenyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-thiazol-3-ium
CID 4158080
3-methyl-2-[(1E,3E,5E)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium
CID 177431281
2-[(E,3E)-3-[1,3-dimethyl-3-(naphthalen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-propylindol-1-ium
CID 59307304

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-benzyl-5-chloro-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium?
The IUPAC name of 2-[3-(3-benzyl-5-chloro-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium (CID 72533045) is 2-[3-(3-benzyl-5-chloro-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 2-[3-(3-benzyl-5-chloro-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium?
The canonical SMILES for 2-[3-(3-benzyl-5-chloro-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium is CC[n+]1c(C=CC=C2N(C)c3ccc(Cl)cc3C2(C)Cc2ccccc2)sc2ccccc21.
What is the InChIKey of 2-[3-(3-benzyl-5-chloro-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium?
The InChIKey is UREODEHQEXDICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN2S/c1-4-32-25-13-8-9-14-26(25)33-28(32)16-10-15-27-29(2,20-21-11-6-5-7-12-21)23-19-22(30)17-18-24(23)31(27)3/h5-19H,4,20H2,1-3H3/q+1.
What are the key properties of 2-[3-(3-benzyl-5-chloro-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium?
2-[3-(3-benzyl-5-chloro-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium has a molecular weight of 472.08 g/mol, XLogP of 7.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-benzyl-5-chloro-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 72533045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).