2-ethenyl-3-methyl-1,3-benzothiazol-3-ium;2-ethenyl-1,3,3-trimethyl-4-nitroindol-1-ium;(2Z)-2-ethylidene-3-methyl-1,3-benzothiazole;(2E)-2-ethylidene-1,3,3-trimethylindole;(2E)-2-ethylidene-1,3,3-trimethyl-5-nitroindole

C59H69N7O4S2+2 — CID 160755357

IUPAC2-ethenyl-3-methyl-1,3-benzothiazol-3-ium;2-ethenyl-1,3,3-trimethyl-4-nitroindol-1-ium;(2Z)-2-ethylidene-3-methyl-1,3-benzothiazole;(2E)-2-ethylidene-1,3,3-trimethylindole;(2E)-2-ethylidene-1,3,3-trimethyl-5-nitroindole
SMILESC/C=C1/N(C)c2ccc([N+](=O)[O-])cc2C1(C)C.C/C=C1/N(C)c2ccccc2C1(C)C.C/C=C1\Sc2ccccc2N1C.C=CC1=[N+](C)c2cccc([N+](=O)[O-])c2C1(C)C.C=Cc1sc2ccccc2[n+]1C
InChIInChI=1S/C13H16N2O2.C13H15N2O2.C13H17N.C10H11NS.C10H10NS/c1-5-12-13(2,3)10-8-9(15(16)17)6-7-11(10)14(12)4;1-5-11-13(2,3)12-9(14(11)4)7-6-8-10(12)15(16)17;1-5-12-13(2,3)10-8-6-7-9-11(10)14(12)4;2*1-3-10-11(2)8-6-4-5-7-9(8)12-10/h5-8H,1-4H3;5-8H,1H2,2-4H3;5-9H,1-4H3;3-7H,1-2H3;3-7H,1H2,2H3/q;+1;;;+1/b12-5+;;12-5+;10-3-;
InChIKeyRXIWHCCQPYNHNS-LKWYPULRSA-N
MW1004.38 g/mol
LogP14.79
Rot. Bonds4

About 2-ethenyl-3-methyl-1,3-benzothiazol-3-ium;2-ethenyl-1,3,3-trimethyl-4-nitroindol-1-ium;(2Z)-2-ethylidene-3-methyl-1,3-benzothiazole;(2E)-2-ethylidene-1,3,3-trimethylindole;(2E)-2-ethylidene-1,3,3-trimethyl-5-nitroindole

2-ethenyl-3-methyl-1,3-benzothiazol-3-ium;2-ethenyl-1,3,3-trimethyl-4-nitroindol-1-ium;(2Z)-2-ethylidene-3-methyl-1,3-benzothiazole;(2E)-2-ethylidene-1,3,3-trimethylindole;(2E)-2-ethylidene-1,3,3-trimethyl-5-nitroindole (PubChem CID 160755357) has the molecular formula C59H69N7O4S2+2 and a molecular weight of 1004.38 g/mol. Its IUPAC name is 2-ethenyl-3-methyl-1,3-benzothiazol-3-ium;2-ethenyl-1,3,3-trimethyl-4-nitroindol-1-ium;(2Z)-2-ethylidene-3-methyl-1,3-benzothiazole;(2E)-2-ethylidene-1,3,3-trimethylindole;(2E)-2-ethylidene-1,3,3-trimethyl-5-nitroindole.

Molecular Properties

Compound Name2-ethenyl-3-methyl-1,3-benzothiazol-3-ium;2-ethenyl-1,3,3-trimethyl-4-nitroindol-1-ium;(2Z)-2-ethylidene-3-methyl-1,3-benzothiazole;(2E)-2-ethylidene-1,3,3-trimethylindole;(2E)-2-ethylidene-1,3,3-trimethyl-5-nitroindole
PubChem CID160755357
Molecular FormulaC59H69N7O4S2+2
Molecular Weight1004.38 g/mol
Exact Mass1003.48
IUPAC Name2-ethenyl-3-methyl-1,3-benzothiazol-3-ium;2-ethenyl-1,3,3-trimethyl-4-nitroindol-1-ium;(2Z)-2-ethylidene-3-methyl-1,3-benzothiazole;(2E)-2-ethylidene-1,3,3-trimethylindole;(2E)-2-ethylidene-1,3,3-trimethyl-5-nitroindole
SMILESC/C=C1/N(C)c2ccc([N+](=O)[O-])cc2C1(C)C.C/C=C1/N(C)c2ccccc2C1(C)C.C/C=C1\Sc2ccccc2N1C.C=CC1=[N+](C)c2cccc([N+](=O)[O-])c2C1(C)C.C=Cc1sc2ccccc2[n+]1C
InChIInChI=1S/C13H16N2O2.C13H15N2O2.C13H17N.C10H11NS.C10H10NS/c1-5-12-13(2,3)10-8-9(15(16)17)6-7-11(10)14(12)4;1-5-11-13(2,3)12-9(14(11)4)7-6-8-10(12)15(16)17;1-5-12-13(2,3)10-8-6-7-9-11(10)14(12)4;2*1-3-10-11(2)8-6-4-5-7-9(8)12-10/h5-8H,1-4H3;5-8H,1H2,2-4H3;5-9H,1-4H3;3-7H,1-2H3;3-7H,1H2,2H3/q;+1;;;+1/b12-5+;;12-5+;10-3-;
InChIKeyRXIWHCCQPYNHNS-LKWYPULRSA-N
XLogP14.79
TPSA102.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.38
LogP ≤ 514.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-3-methyl-1,3-benzothiazol-3-ium;2-ethenyl-1,3,3-trimethyl-4-nitroindol-1-ium;(2Z)-2-ethylidene-3-methyl-1,3-benzothiazole;(2E)-2-ethylidene-1,3,3-trimethylindole;(2E)-2-ethylidene-1,3,3-trimethyl-5-nitroindole?
The IUPAC name of 2-ethenyl-3-methyl-1,3-benzothiazol-3-ium;2-ethenyl-1,3,3-trimethyl-4-nitroindol-1-ium;(2Z)-2-ethylidene-3-methyl-1,3-benzothiazole;(2E)-2-ethylidene-1,3,3-trimethylindole;(2E)-2-ethylidene-1,3,3-trimethyl-5-nitroindole (CID 160755357) is 2-ethenyl-3-methyl-1,3-benzothiazol-3-ium;2-ethenyl-1,3,3-trimethyl-4-nitroindol-1-ium;(2Z)-2-ethylidene-3-methyl-1,3-benzothiazole;(2E)-2-ethylidene-1,3,3-trimethylindole;(2E)-2-ethylidene-1,3,3-trimethyl-5-nitroindole.
What is the SMILES notation for 2-ethenyl-3-methyl-1,3-benzothiazol-3-ium;2-ethenyl-1,3,3-trimethyl-4-nitroindol-1-ium;(2Z)-2-ethylidene-3-methyl-1,3-benzothiazole;(2E)-2-ethylidene-1,3,3-trimethylindole;(2E)-2-ethylidene-1,3,3-trimethyl-5-nitroindole?
The canonical SMILES for 2-ethenyl-3-methyl-1,3-benzothiazol-3-ium;2-ethenyl-1,3,3-trimethyl-4-nitroindol-1-ium;(2Z)-2-ethylidene-3-methyl-1,3-benzothiazole;(2E)-2-ethylidene-1,3,3-trimethylindole;(2E)-2-ethylidene-1,3,3-trimethyl-5-nitroindole is C/C=C1/N(C)c2ccc([N+](=O)[O-])cc2C1(C)C.C/C=C1/N(C)c2ccccc2C1(C)C.C/C=C1\Sc2ccccc2N1C.C=CC1=[N+](C)c2cccc([N+](=O)[O-])c2C1(C)C.C=Cc1sc2ccccc2[n+]1C.
What is the InChIKey of 2-ethenyl-3-methyl-1,3-benzothiazol-3-ium;2-ethenyl-1,3,3-trimethyl-4-nitroindol-1-ium;(2Z)-2-ethylidene-3-methyl-1,3-benzothiazole;(2E)-2-ethylidene-1,3,3-trimethylindole;(2E)-2-ethylidene-1,3,3-trimethyl-5-nitroindole?
The InChIKey is RXIWHCCQPYNHNS-LKWYPULRSA-N. The full InChI is InChI=1S/C13H16N2O2.C13H15N2O2.C13H17N.C10H11NS.C10H10NS/c1-5-12-13(2,3)10-8-9(15(16)17)6-7-11(10)14(12)4;1-5-11-13(2,3)12-9(14(11)4)7-6-8-10(12)15(16)17;1-5-12-13(2,3)10-8-6-7-9-11(10)14(12)4;2*1-3-10-11(2)8-6-4-5-7-9(8)12-10/h5-8H,1-4H3;5-8H,1H2,2-4H3;5-9H,1-4H3;3-7H,1-2H3;3-7H,1H2,2H3/q;+1;;;+1/b12-5+;;12-5+;10-3-;.
What are the key properties of 2-ethenyl-3-methyl-1,3-benzothiazol-3-ium;2-ethenyl-1,3,3-trimethyl-4-nitroindol-1-ium;(2Z)-2-ethylidene-3-methyl-1,3-benzothiazole;(2E)-2-ethylidene-1,3,3-trimethylindole;(2E)-2-ethylidene-1,3,3-trimethyl-5-nitroindole?
2-ethenyl-3-methyl-1,3-benzothiazol-3-ium;2-ethenyl-1,3,3-trimethyl-4-nitroindol-1-ium;(2Z)-2-ethylidene-3-methyl-1,3-benzothiazole;(2E)-2-ethylidene-1,3,3-trimethylindole;(2E)-2-ethylidene-1,3,3-trimethyl-5-nitroindole has a molecular weight of 1004.38 g/mol, XLogP of 14.79, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-3-methyl-1,3-benzothiazol-3-ium;2-ethenyl-1,3,3-trimethyl-4-nitroindol-1-ium;(2Z)-2-ethylidene-3-methyl-1,3-benzothiazole;(2E)-2-ethylidene-1,3,3-trimethylindole;(2E)-2-ethylidene-1,3,3-trimethyl-5-nitroindole is sourced from PubChem (CID 160755357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).