2-[5,6-dichloro-3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]-N-methylsulfonylethanimidate

C26H28Cl2N4O4S — CID 3034779

IUPAC2-[5,6-dichloro-3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]-N-methylsulfonylethanimidate
SMILESCCN1C(=CC=Cc2oc3cc(C)c(C)cc3[n+]2CC)N(CC([O-])=NS(C)(=O)=O)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C26H28Cl2N4O4S/c1-6-30-20-13-18(27)19(28)14-21(20)32(15-24(33)29-37(5,34)35)25(30)9-8-10-26-31(7-2)22-11-16(3)17(4)12-23(22)36-26/h8-14H,6-7,15H2,1-5H3
InChIKeyHLGNZINTQLBFME-UHFFFAOYSA-N
MW563.51 g/mol
LogP4.58
Rot. Bonds7

About 2-[5,6-dichloro-3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]-N-methylsulfonylethanimidate

2-[5,6-dichloro-3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]-N-methylsulfonylethanimidate (PubChem CID 3034779) has the molecular formula C26H28Cl2N4O4S and a molecular weight of 563.51 g/mol. Its IUPAC name is 2-[5,6-dichloro-3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]-N-methylsulfonylethanimidate.

Molecular Properties

Compound Name2-[5,6-dichloro-3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]-N-methylsulfonylethanimidate
PubChem CID3034779
Molecular FormulaC26H28Cl2N4O4S
Molecular Weight563.51 g/mol
Exact Mass562.12
IUPAC Name2-[5,6-dichloro-3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]-N-methylsulfonylethanimidate
SMILESCCN1C(=CC=Cc2oc3cc(C)c(C)cc3[n+]2CC)N(CC([O-])=NS(C)(=O)=O)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C26H28Cl2N4O4S/c1-6-30-20-13-18(27)19(28)14-21(20)32(15-24(33)29-37(5,34)35)25(30)9-8-10-26-31(7-2)22-11-16(3)17(4)12-23(22)36-26/h8-14H,6-7,15H2,1-5H3
InChIKeyHLGNZINTQLBFME-UHFFFAOYSA-N
XLogP4.58
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.51
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[5,6-dichloro-3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]-N-methylsulfonylethanimidate?
The IUPAC name of 2-[5,6-dichloro-3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]-N-methylsulfonylethanimidate (CID 3034779) is 2-[5,6-dichloro-3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]-N-methylsulfonylethanimidate.
What is the SMILES notation for 2-[5,6-dichloro-3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]-N-methylsulfonylethanimidate?
The canonical SMILES for 2-[5,6-dichloro-3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]-N-methylsulfonylethanimidate is CCN1C(=CC=Cc2oc3cc(C)c(C)cc3[n+]2CC)N(CC([O-])=NS(C)(=O)=O)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of 2-[5,6-dichloro-3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]-N-methylsulfonylethanimidate?
The InChIKey is HLGNZINTQLBFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N4O4S/c1-6-30-20-13-18(27)19(28)14-21(20)32(15-24(33)29-37(5,34)35)25(30)9-8-10-26-31(7-2)22-11-16(3)17(4)12-23(22)36-26/h8-14H,6-7,15H2,1-5H3.
What are the key properties of 2-[5,6-dichloro-3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]-N-methylsulfonylethanimidate?
2-[5,6-dichloro-3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]-N-methylsulfonylethanimidate has a molecular weight of 563.51 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-dichloro-3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]-N-methylsulfonylethanimidate is sourced from PubChem (CID 3034779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).