2-[(E,3E)-3-(3,3-dimethyl-5-nitro-1-propylindol-2-ylidene)prop-1-enyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium

C20H26N3O2S+ — CID 58160842

IUPAC2-[(E,3E)-3-(3,3-dimethyl-5-nitro-1-propylindol-2-ylidene)prop-1-enyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium
SMILESCCCN1/C(=C/C=C/C2=[N+](C)CCS2)C(C)(C)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H26N3O2S/c1-5-11-22-17-10-9-15(23(24)25)14-16(17)20(2,3)18(22)7-6-8-19-21(4)12-13-26-19/h6-10,14H,5,11-13H2,1-4H3/q+1
InChIKeyKOLFMRUZZOEAQU-UHFFFAOYSA-N
MW372.51 g/mol
LogP4.33
Rot. Bonds5

About 2-[(E,3E)-3-(3,3-dimethyl-5-nitro-1-propylindol-2-ylidene)prop-1-enyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium

2-[(E,3E)-3-(3,3-dimethyl-5-nitro-1-propylindol-2-ylidene)prop-1-enyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium (PubChem CID 58160842) has the molecular formula C20H26N3O2S+ and a molecular weight of 372.51 g/mol. Its IUPAC name is 2-[(E,3E)-3-(3,3-dimethyl-5-nitro-1-propylindol-2-ylidene)prop-1-enyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium.

Molecular Properties

Compound Name2-[(E,3E)-3-(3,3-dimethyl-5-nitro-1-propylindol-2-ylidene)prop-1-enyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium
PubChem CID58160842
Molecular FormulaC20H26N3O2S+
Molecular Weight372.51 g/mol
Exact Mass372.17
IUPAC Name2-[(E,3E)-3-(3,3-dimethyl-5-nitro-1-propylindol-2-ylidene)prop-1-enyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium
SMILESCCCN1/C(=C/C=C/C2=[N+](C)CCS2)C(C)(C)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H26N3O2S/c1-5-11-22-17-10-9-15(23(24)25)14-16(17)20(2,3)18(22)7-6-8-19-21(4)12-13-26-19/h6-10,14H,5,11-13H2,1-4H3/q+1
InChIKeyKOLFMRUZZOEAQU-UHFFFAOYSA-N
XLogP4.33
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(5-chloro-3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium
CID 76689810
2-[(E)-[1-(2-cyclopentylethyl)-3,3-dimethyl-5-nitroindol-2-ylidene]methyl]-3-methyl-4,5-dihydro-1,3-oxazol-3-ium
CID 58058178
2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium
CID 162275101
2-[(E,3E)-3-[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-2-ylidene]prop-1-enyl]-1,3,3-trimethyl-5-nitroindol-1-ium
CID 161410432
(2E)-2-[(2E,4E)-5-(1-docosyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole iodide
CID 24895926
2-[(E,3E)-3-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium
CID 58160827
1-butyl-2-[3-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-nitroindol-1-ium
CID 72606771
3-ethyl-2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-4,5-dihydro-1,3-thiazol-3-ium
CID 76689794
3-[(2E)-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-5-nitroindol-1-yl]propane-1-sulfonic acid
CID 177384744
2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole
CID 137146717
2-[3-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium
CID 76689803
3-[(2E)-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-nitroindol-1-yl]propane-1-sulfonate
CID 177447628

Frequently Asked Questions

What is the IUPAC name of 2-[(E,3E)-3-(3,3-dimethyl-5-nitro-1-propylindol-2-ylidene)prop-1-enyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium?
The IUPAC name of 2-[(E,3E)-3-(3,3-dimethyl-5-nitro-1-propylindol-2-ylidene)prop-1-enyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium (CID 58160842) is 2-[(E,3E)-3-(3,3-dimethyl-5-nitro-1-propylindol-2-ylidene)prop-1-enyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium.
What is the SMILES notation for 2-[(E,3E)-3-(3,3-dimethyl-5-nitro-1-propylindol-2-ylidene)prop-1-enyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium?
The canonical SMILES for 2-[(E,3E)-3-(3,3-dimethyl-5-nitro-1-propylindol-2-ylidene)prop-1-enyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium is CCCN1/C(=C/C=C/C2=[N+](C)CCS2)C(C)(C)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-[(E,3E)-3-(3,3-dimethyl-5-nitro-1-propylindol-2-ylidene)prop-1-enyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium?
The InChIKey is KOLFMRUZZOEAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N3O2S/c1-5-11-22-17-10-9-15(23(24)25)14-16(17)20(2,3)18(22)7-6-8-19-21(4)12-13-26-19/h6-10,14H,5,11-13H2,1-4H3/q+1.
What are the key properties of 2-[(E,3E)-3-(3,3-dimethyl-5-nitro-1-propylindol-2-ylidene)prop-1-enyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium?
2-[(E,3E)-3-(3,3-dimethyl-5-nitro-1-propylindol-2-ylidene)prop-1-enyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium has a molecular weight of 372.51 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,3E)-3-(3,3-dimethyl-5-nitro-1-propylindol-2-ylidene)prop-1-enyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium is sourced from PubChem (CID 58160842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).