3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole

C30H31N2OS+ — CID 2305177

IUPAC3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole
SMILESCCN1C(=CC(C)=Cc2sc3cc(C)c(C)cc3[n+]2CC)Oc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C30H31N2OS/c1-6-31-25-19-24(23-11-9-8-10-12-23)13-14-27(25)33-29(31)15-20(3)16-30-32(7-2)26-17-21(4)22(5)18-28(26)34-30/h8-19H,6-7H2,1-5H3/q+1
InChIKeyRJDHZEMECTVYFQ-UHFFFAOYSA-N
MW467.66 g/mol
LogP7.66
Rot. Bonds5

About 3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole

3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole (PubChem CID 2305177) has the molecular formula C30H31N2OS+ and a molecular weight of 467.66 g/mol. Its IUPAC name is 3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole.

Molecular Properties

Compound Name3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole
PubChem CID2305177
Molecular FormulaC30H31N2OS+
Molecular Weight467.66 g/mol
Exact Mass467.22
IUPAC Name3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole
SMILESCCN1C(=CC(C)=Cc2sc3cc(C)c(C)cc3[n+]2CC)Oc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C30H31N2OS/c1-6-31-25-19-24(23-11-9-8-10-12-23)13-14-27(25)33-29(31)15-20(3)16-30-32(7-2)26-17-21(4)22(5)18-28(26)34-30/h8-19H,6-7H2,1-5H3/q+1
InChIKeyRJDHZEMECTVYFQ-UHFFFAOYSA-N
XLogP7.66
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.66
LogP ≤ 57.66
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

3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole perchlorate
CID 73242382
4-[5,6-dimethyl-2-[2-methyl-3-[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid
CID 72602094
3-[2-[3-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 53425636
(2Z)-3-ethyl-2-[(2Z)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole
CID 6766745
4-[(2Z)-2-[2-[[6-methoxy-5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonic acid
CID 59960194
3-[2-[3-[5,6-dimethyl-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 59093717
(2Z)-3-ethyl-2-[(E)-2-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole perchlorate
CID 159254244
2-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)-1-phenylethanimine
CID 57270516
[5-chloro-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonic acid
CID 59049133
2-[2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonate
CID 140595496
4-[5,6-bis(methylsulfanyl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid
CID 58996154
3-[(2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 59885153

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole?
The IUPAC name of 3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole (CID 2305177) is 3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole.
What is the SMILES notation for 3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole?
The canonical SMILES for 3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole is CCN1C(=CC(C)=Cc2sc3cc(C)c(C)cc3[n+]2CC)Oc2ccc(-c3ccccc3)cc21.
What is the InChIKey of 3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole?
The InChIKey is RJDHZEMECTVYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N2OS/c1-6-31-25-19-24(23-11-9-8-10-12-23)13-14-27(25)33-29(31)15-20(3)16-30-32(7-2)26-17-21(4)22(5)18-28(26)34-30/h8-19H,6-7H2,1-5H3/q+1.
What are the key properties of 3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole?
3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole has a molecular weight of 467.66 g/mol, XLogP of 7.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole is sourced from PubChem (CID 2305177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).