2-[3-ethyl-5-[(2E)-2-(1-ethyl-3,3-dimethyl-5-phenylindol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]indene-1,3-dione

C34H30N2O3S — CID 129438756

IUPAC2-[3-ethyl-5-[(2E)-2-(1-ethyl-3,3-dimethyl-5-phenylindol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]indene-1,3-dione
SMILESCCN1/C(=C/C=c2sc(=C3C(=O)c4ccccc4C3=O)n(CC)c2=O)C(C)(C)c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C34H30N2O3S/c1-5-35-26-17-16-22(21-12-8-7-9-13-21)20-25(26)34(3,4)28(35)19-18-27-32(39)36(6-2)33(40-27)29-30(37)23-14-10-11-15-24(23)31(29)38/h7-20H,5-6H2,1-4H3/b27-18?,28-19+
InChIKeyIJAZKBBDMJYHPT-QBRLIYTRSA-N
MW546.69 g/mol
LogP5.31
Rot. Bonds4

About 2-[3-ethyl-5-[(2E)-2-(1-ethyl-3,3-dimethyl-5-phenylindol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]indene-1,3-dione

2-[3-ethyl-5-[(2E)-2-(1-ethyl-3,3-dimethyl-5-phenylindol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]indene-1,3-dione (PubChem CID 129438756) has the molecular formula C34H30N2O3S and a molecular weight of 546.69 g/mol. Its IUPAC name is 2-[3-ethyl-5-[(2E)-2-(1-ethyl-3,3-dimethyl-5-phenylindol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[3-ethyl-5-[(2E)-2-(1-ethyl-3,3-dimethyl-5-phenylindol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]indene-1,3-dione
PubChem CID129438756
Molecular FormulaC34H30N2O3S
Molecular Weight546.69 g/mol
Exact Mass546.20
IUPAC Name2-[3-ethyl-5-[(2E)-2-(1-ethyl-3,3-dimethyl-5-phenylindol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]indene-1,3-dione
SMILESCCN1/C(=C/C=c2sc(=C3C(=O)c4ccccc4C3=O)n(CC)c2=O)C(C)(C)c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C34H30N2O3S/c1-5-35-26-17-16-22(21-12-8-7-9-13-21)20-25(26)34(3,4)28(35)19-18-27-32(39)36(6-2)33(40-27)29-30(37)23-14-10-11-15-24(23)31(29)38/h7-20H,5-6H2,1-4H3/b27-18?,28-19+
InChIKeyIJAZKBBDMJYHPT-QBRLIYTRSA-N
XLogP5.31
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.69
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(2Z)-2-(1-ethyl-3,3-dimethyl-5-phenylindol-2-ylidene)ethylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 21232878
2-[(5Z)-3-ethyl-4-oxo-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]indene-1,3-dione
CID 20617878
3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(2Z)-2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one
CID 129441064
[(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopent-3-en-1-ylidene]-diphenylazanium
CID 58965892
(5Z)-3-ethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)imino]-5-[(2Z)-2-(1,3,3-trimethyl-5-phenylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one
CID 98071343
4-[N-(4-carboxyphenyl)-4-[(2E)-1-ethyl-2-[[(3E)-3-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-5-yl]anilino]benzoic acid
CID 139261559
1-ethyl-4,4-dimethyl-6-(2-phenyl-1H-imidazol-5-yl)-3H-quinolin-2-one
CID 23177813
2,4-bis[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 163321760
21,21-dimethyl-18,24-diphenyl-14-azahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8,10,12,15(20),16,18,22,24-dodecaene
CID 134509799
[(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-3-methylcyclopent-3-en-1-ylidene]-diphenylazanium
CID 58965922
[(2E,5E)-5-[(2Z)-2-(5-chloro-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(2E)-2-(5-chloro-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 123148936
2-ethyl-5-phenylisoindole-1,3-dione
CID 58482896

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-5-[(2E)-2-(1-ethyl-3,3-dimethyl-5-phenylindol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]indene-1,3-dione?
The IUPAC name of 2-[3-ethyl-5-[(2E)-2-(1-ethyl-3,3-dimethyl-5-phenylindol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]indene-1,3-dione (CID 129438756) is 2-[3-ethyl-5-[(2E)-2-(1-ethyl-3,3-dimethyl-5-phenylindol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]indene-1,3-dione.
What is the SMILES notation for 2-[3-ethyl-5-[(2E)-2-(1-ethyl-3,3-dimethyl-5-phenylindol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]indene-1,3-dione?
The canonical SMILES for 2-[3-ethyl-5-[(2E)-2-(1-ethyl-3,3-dimethyl-5-phenylindol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]indene-1,3-dione is CCN1/C(=C/C=c2sc(=C3C(=O)c4ccccc4C3=O)n(CC)c2=O)C(C)(C)c2cc(-c3ccccc3)ccc21.
What is the InChIKey of 2-[3-ethyl-5-[(2E)-2-(1-ethyl-3,3-dimethyl-5-phenylindol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]indene-1,3-dione?
The InChIKey is IJAZKBBDMJYHPT-QBRLIYTRSA-N. The full InChI is InChI=1S/C34H30N2O3S/c1-5-35-26-17-16-22(21-12-8-7-9-13-21)20-25(26)34(3,4)28(35)19-18-27-32(39)36(6-2)33(40-27)29-30(37)23-14-10-11-15-24(23)31(29)38/h7-20H,5-6H2,1-4H3/b27-18?,28-19+.
What are the key properties of 2-[3-ethyl-5-[(2E)-2-(1-ethyl-3,3-dimethyl-5-phenylindol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]indene-1,3-dione?
2-[3-ethyl-5-[(2E)-2-(1-ethyl-3,3-dimethyl-5-phenylindol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]indene-1,3-dione has a molecular weight of 546.69 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethyl-5-[(2E)-2-(1-ethyl-3,3-dimethyl-5-phenylindol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]indene-1,3-dione is sourced from PubChem (CID 129438756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).