(2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)cyclopent-2-en-1-ylidene]-1,3-benzoxazole;4-methylbenzenesulfonate

C30H30N2O5S — CID 44669753

IUPAC(2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)cyclopent-2-en-1-ylidene]-1,3-benzoxazole;4-methylbenzenesulfonate
SMILESCCN1/C(=C2/C=C(c3oc4ccccc4[n+]3CC)CC2)Oc2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C23H23N2O2.C7H8O3S/c1-3-24-18-9-5-7-11-20(18)26-22(24)16-13-14-17(15-16)23-25(4-2)19-10-6-8-12-21(19)27-23;1-6-2-4-7(5-3-6)11(8,9)10/h5-12,15H,3-4,13-14H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyJCQMGFIPWVZGAZ-UHFFFAOYSA-M
MW530.65 g/mol
LogP5.95
Rot. Bonds4

About (2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)cyclopent-2-en-1-ylidene]-1,3-benzoxazole;4-methylbenzenesulfonate

(2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)cyclopent-2-en-1-ylidene]-1,3-benzoxazole;4-methylbenzenesulfonate (PubChem CID 44669753) has the molecular formula C30H30N2O5S and a molecular weight of 530.65 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)cyclopent-2-en-1-ylidene]-1,3-benzoxazole;4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)cyclopent-2-en-1-ylidene]-1,3-benzoxazole;4-methylbenzenesulfonate
PubChem CID44669753
Molecular FormulaC30H30N2O5S
Molecular Weight530.65 g/mol
Exact Mass530.19
IUPAC Name(2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)cyclopent-2-en-1-ylidene]-1,3-benzoxazole;4-methylbenzenesulfonate
SMILESCCN1/C(=C2/C=C(c3oc4ccccc4[n+]3CC)CC2)Oc2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C23H23N2O2.C7H8O3S/c1-3-24-18-9-5-7-11-20(18)26-22(24)16-13-14-17(15-16)23-25(4-2)19-10-6-8-12-21(19)27-23;1-6-2-4-7(5-3-6)11(8,9)10/h5-12,15H,3-4,13-14H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyJCQMGFIPWVZGAZ-UHFFFAOYSA-M
XLogP5.95
TPSA86.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)cyclopent-2-en-1-ylidene]-1,3-benzoxazole;4-methylbenzenesulfonate with MolForge

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Related Compounds

(2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1,3-benzoxazole
CID 14121356
(4Z)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-ethylsulfanyl-3-methyl-1,3-thiazol-3-ium-5-one;4-methylbenzenesulfonate
CID 10839654
3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoxazole
CID 3147
(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-5-ol;4-methylbenzenesulfonate
CID 21233397
3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,3,4-trienylidene]-1,3-benzoxazole
CID 59984096
(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-2-yl)penta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate
CID 54603538
(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole;4-methylbenzenesulfonate
CID 13008044
(2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-methylpenta-2,4-dienylidene]-1,3-benzothiazole;4-methylbenzenesulfonate
CID 45026250
2-[2-[2-chloro-3-[2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoxazole
CID 15962558
1-ethyl-4-phenylquinolin-1-ium-2-thiol;4-methylbenzenesulfonate
CID 160628923
N-[1-(3-ethyl-5-iodo-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate
CID 88605727
5-[2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]pentanoate
CID 163966077

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)cyclopent-2-en-1-ylidene]-1,3-benzoxazole;4-methylbenzenesulfonate?
The IUPAC name of (2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)cyclopent-2-en-1-ylidene]-1,3-benzoxazole;4-methylbenzenesulfonate (CID 44669753) is (2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)cyclopent-2-en-1-ylidene]-1,3-benzoxazole;4-methylbenzenesulfonate.
What is the SMILES notation for (2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)cyclopent-2-en-1-ylidene]-1,3-benzoxazole;4-methylbenzenesulfonate?
The canonical SMILES for (2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)cyclopent-2-en-1-ylidene]-1,3-benzoxazole;4-methylbenzenesulfonate is CCN1/C(=C2/C=C(c3oc4ccccc4[n+]3CC)CC2)Oc2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of (2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)cyclopent-2-en-1-ylidene]-1,3-benzoxazole;4-methylbenzenesulfonate?
The InChIKey is JCQMGFIPWVZGAZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23N2O2.C7H8O3S/c1-3-24-18-9-5-7-11-20(18)26-22(24)16-13-14-17(15-16)23-25(4-2)19-10-6-8-12-21(19)27-23;1-6-2-4-7(5-3-6)11(8,9)10/h5-12,15H,3-4,13-14H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of (2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)cyclopent-2-en-1-ylidene]-1,3-benzoxazole;4-methylbenzenesulfonate?
(2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)cyclopent-2-en-1-ylidene]-1,3-benzoxazole;4-methylbenzenesulfonate has a molecular weight of 530.65 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)cyclopent-2-en-1-ylidene]-1,3-benzoxazole;4-methylbenzenesulfonate is sourced from PubChem (CID 44669753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).