(2Z,5Z)-3-ethyl-2-[(3-ethylbenzo[g][1,3]benzoxazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate

C39H39N3O5S2 — CID 135515319

IUPAC(2Z,5Z)-3-ethyl-2-[(3-ethylbenzo[g][1,3]benzoxazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
SMILESCCn1c(=O)/c(=C/C=C2/N(C)c3ccccc3C2(C)C)s/c1=C\c1oc2c3ccccc3ccc2[n+]1CC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C32H32N3O2S.C7H8O3S/c1-6-34-25-17-16-21-12-8-9-13-22(21)30(25)37-28(34)20-29-35(7-2)31(36)26(38-29)18-19-27-32(3,4)23-14-10-11-15-24(23)33(27)5;1-6-2-4-7(5-3-6)11(8,9)10/h8-20H,6-7H2,1-5H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b26-18-,27-19+;
InChIKeyTYINLDKJUPYWCK-LDEGNVCCSA-M
MW693.89 g/mol
LogP5.96
Rot. Bonds5

About (2Z,5Z)-3-ethyl-2-[(3-ethylbenzo[g][1,3]benzoxazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate

(2Z,5Z)-3-ethyl-2-[(3-ethylbenzo[g][1,3]benzoxazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate (PubChem CID 135515319) has the molecular formula C39H39N3O5S2 and a molecular weight of 693.89 g/mol. Its IUPAC name is (2Z,5Z)-3-ethyl-2-[(3-ethylbenzo[g][1,3]benzoxazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2Z,5Z)-3-ethyl-2-[(3-ethylbenzo[g][1,3]benzoxazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
PubChem CID135515319
Molecular FormulaC39H39N3O5S2
Molecular Weight693.89 g/mol
Exact Mass693.23
IUPAC Name(2Z,5Z)-3-ethyl-2-[(3-ethylbenzo[g][1,3]benzoxazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
SMILESCCn1c(=O)/c(=C/C=C2/N(C)c3ccccc3C2(C)C)s/c1=C\c1oc2c3ccccc3ccc2[n+]1CC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C32H32N3O2S.C7H8O3S/c1-6-34-25-17-16-21-12-8-9-13-22(21)30(25)37-28(34)20-29-35(7-2)31(36)26(38-29)18-19-27-32(3,4)23-14-10-11-15-24(23)33(27)5;1-6-2-4-7(5-3-6)11(8,9)10/h8-20H,6-7H2,1-5H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b26-18-,27-19+;
InChIKeyTYINLDKJUPYWCK-LDEGNVCCSA-M
XLogP5.96
TPSA99.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.89
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,5Z)-3-ethyl-2-[(3-ethylbenzo[g][1,3]benzoxazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate?
The IUPAC name of (2Z,5Z)-3-ethyl-2-[(3-ethylbenzo[g][1,3]benzoxazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate (CID 135515319) is (2Z,5Z)-3-ethyl-2-[(3-ethylbenzo[g][1,3]benzoxazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate.
What is the SMILES notation for (2Z,5Z)-3-ethyl-2-[(3-ethylbenzo[g][1,3]benzoxazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate?
The canonical SMILES for (2Z,5Z)-3-ethyl-2-[(3-ethylbenzo[g][1,3]benzoxazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate is CCn1c(=O)/c(=C/C=C2/N(C)c3ccccc3C2(C)C)s/c1=C\c1oc2c3ccccc3ccc2[n+]1CC.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of (2Z,5Z)-3-ethyl-2-[(3-ethylbenzo[g][1,3]benzoxazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate?
The InChIKey is TYINLDKJUPYWCK-LDEGNVCCSA-M. The full InChI is InChI=1S/C32H32N3O2S.C7H8O3S/c1-6-34-25-17-16-21-12-8-9-13-22(21)30(25)37-28(34)20-29-35(7-2)31(36)26(38-29)18-19-27-32(3,4)23-14-10-11-15-24(23)33(27)5;1-6-2-4-7(5-3-6)11(8,9)10/h8-20H,6-7H2,1-5H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b26-18-,27-19+;.
What are the key properties of (2Z,5Z)-3-ethyl-2-[(3-ethylbenzo[g][1,3]benzoxazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate?
(2Z,5Z)-3-ethyl-2-[(3-ethylbenzo[g][1,3]benzoxazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate has a molecular weight of 693.89 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5Z)-3-ethyl-2-[(3-ethylbenzo[g][1,3]benzoxazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate is sourced from PubChem (CID 135515319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).