5-[1,3-bis(1,3,3-trimethylindol-2-ylidene)propan-2-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C30H33N3OS2 — CID 88804107

IUPAC5-[1,3-bis(1,3,3-trimethylindol-2-ylidene)propan-2-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=C(C=C2N(C)c3ccccc3C2(C)C)C=C2N(C)c3ccccc3C2(C)C)SC1=S
InChIInChI=1S/C30H33N3OS2/c1-8-33-27(34)26(36-28(33)35)19(17-24-29(2,3)20-13-9-11-15-22(20)31(24)6)18-25-30(4,5)21-14-10-12-16-23(21)32(25)7/h9-18H,8H2,1-7H3
InChIKeyTVCQMKHDSXCIBQ-UHFFFAOYSA-N
MW515.75 g/mol
LogP6.74
Rot. Bonds3

About 5-[1,3-bis(1,3,3-trimethylindol-2-ylidene)propan-2-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[1,3-bis(1,3,3-trimethylindol-2-ylidene)propan-2-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 88804107) has the molecular formula C30H33N3OS2 and a molecular weight of 515.75 g/mol. Its IUPAC name is 5-[1,3-bis(1,3,3-trimethylindol-2-ylidene)propan-2-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[1,3-bis(1,3,3-trimethylindol-2-ylidene)propan-2-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID88804107
Molecular FormulaC30H33N3OS2
Molecular Weight515.75 g/mol
Exact Mass515.21
IUPAC Name5-[1,3-bis(1,3,3-trimethylindol-2-ylidene)propan-2-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=C(C=C2N(C)c3ccccc3C2(C)C)C=C2N(C)c3ccccc3C2(C)C)SC1=S
InChIInChI=1S/C30H33N3OS2/c1-8-33-27(34)26(36-28(33)35)19(17-24-29(2,3)20-13-9-11-15-22(20)31(24)6)18-25-30(4,5)21-14-10-12-16-23(21)32(25)7/h9-18H,8H2,1-7H3
InChIKeyTVCQMKHDSXCIBQ-UHFFFAOYSA-N
XLogP6.74
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.75
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1,3-bis(1,3,3-trimethylindol-2-ylidene)propan-2-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[1,3-bis(1,3,3-trimethylindol-2-ylidene)propan-2-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 88804107) is 5-[1,3-bis(1,3,3-trimethylindol-2-ylidene)propan-2-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[1,3-bis(1,3,3-trimethylindol-2-ylidene)propan-2-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[1,3-bis(1,3,3-trimethylindol-2-ylidene)propan-2-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)C(=C(C=C2N(C)c3ccccc3C2(C)C)C=C2N(C)c3ccccc3C2(C)C)SC1=S.
What is the InChIKey of 5-[1,3-bis(1,3,3-trimethylindol-2-ylidene)propan-2-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is TVCQMKHDSXCIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3OS2/c1-8-33-27(34)26(36-28(33)35)19(17-24-29(2,3)20-13-9-11-15-22(20)31(24)6)18-25-30(4,5)21-14-10-12-16-23(21)32(25)7/h9-18H,8H2,1-7H3.
What are the key properties of 5-[1,3-bis(1,3,3-trimethylindol-2-ylidene)propan-2-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[1,3-bis(1,3,3-trimethylindol-2-ylidene)propan-2-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 515.75 g/mol, XLogP of 6.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,3-bis(1,3,3-trimethylindol-2-ylidene)propan-2-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 88804107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).