(5E)-3-(6-benzoyl-3,4-diphenylthieno[2,3-c]pyridazin-5-yl)-2-imino-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one

C33H20N4O2S3 — CID 25146647

IUPAC(5E)-3-(6-benzoyl-3,4-diphenylthieno[2,3-c]pyridazin-5-yl)-2-imino-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
SMILES[H]/N=C1\S/C(=C/c2cccs2)C(=O)N1c1c(C(=O)c2ccccc2)sc2nnc(-c3ccccc3)c(-c3ccccc3)c12
InChIInChI=1S/C33H20N4O2S3/c34-33-37(32(39)24(41-33)19-23-17-10-18-40-23)28-26-25(20-11-4-1-5-12-20)27(21-13-6-2-7-14-21)35-36-31(26)42-30(28)29(38)22-15-8-3-9-16-22/h1-19,34H/b24-19+,34-33-
InChIKeyAFFPCKSETLILJQ-MDWORFNGSA-N
MW600.75 g/mol
LogP8.37
Rot. Bonds6

About (5E)-3-(6-benzoyl-3,4-diphenylthieno[2,3-c]pyridazin-5-yl)-2-imino-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one

(5E)-3-(6-benzoyl-3,4-diphenylthieno[2,3-c]pyridazin-5-yl)-2-imino-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 25146647) has the molecular formula C33H20N4O2S3 and a molecular weight of 600.75 g/mol. Its IUPAC name is (5E)-3-(6-benzoyl-3,4-diphenylthieno[2,3-c]pyridazin-5-yl)-2-imino-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(6-benzoyl-3,4-diphenylthieno[2,3-c]pyridazin-5-yl)-2-imino-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
PubChem CID25146647
Molecular FormulaC33H20N4O2S3
Molecular Weight600.75 g/mol
Exact Mass600.07
IUPAC Name(5E)-3-(6-benzoyl-3,4-diphenylthieno[2,3-c]pyridazin-5-yl)-2-imino-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
SMILES[H]/N=C1\S/C(=C/c2cccs2)C(=O)N1c1c(C(=O)c2ccccc2)sc2nnc(-c3ccccc3)c(-c3ccccc3)c12
InChIInChI=1S/C33H20N4O2S3/c34-33-37(32(39)24(41-33)19-23-17-10-18-40-23)28-26-25(20-11-4-1-5-12-20)27(21-13-6-2-7-14-21)35-36-31(26)42-30(28)29(38)22-15-8-3-9-16-22/h1-19,34H/b24-19+,34-33-
InChIKeyAFFPCKSETLILJQ-MDWORFNGSA-N
XLogP8.37
TPSA87.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.75
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-(6-benzoyl-3,4-diphenylthieno[2,3-c]pyridazin-5-yl)-2-imino-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(6-benzoyl-3,4-diphenylthieno[2,3-c]pyridazin-5-yl)-2-imino-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one (CID 25146647) is (5E)-3-(6-benzoyl-3,4-diphenylthieno[2,3-c]pyridazin-5-yl)-2-imino-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(6-benzoyl-3,4-diphenylthieno[2,3-c]pyridazin-5-yl)-2-imino-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(6-benzoyl-3,4-diphenylthieno[2,3-c]pyridazin-5-yl)-2-imino-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one is [H]/N=C1\S/C(=C/c2cccs2)C(=O)N1c1c(C(=O)c2ccccc2)sc2nnc(-c3ccccc3)c(-c3ccccc3)c12.
What is the InChIKey of (5E)-3-(6-benzoyl-3,4-diphenylthieno[2,3-c]pyridazin-5-yl)-2-imino-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
The InChIKey is AFFPCKSETLILJQ-MDWORFNGSA-N. The full InChI is InChI=1S/C33H20N4O2S3/c34-33-37(32(39)24(41-33)19-23-17-10-18-40-23)28-26-25(20-11-4-1-5-12-20)27(21-13-6-2-7-14-21)35-36-31(26)42-30(28)29(38)22-15-8-3-9-16-22/h1-19,34H/b24-19+,34-33-.
What are the key properties of (5E)-3-(6-benzoyl-3,4-diphenylthieno[2,3-c]pyridazin-5-yl)-2-imino-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
(5E)-3-(6-benzoyl-3,4-diphenylthieno[2,3-c]pyridazin-5-yl)-2-imino-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 600.75 g/mol, XLogP of 8.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(6-benzoyl-3,4-diphenylthieno[2,3-c]pyridazin-5-yl)-2-imino-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 25146647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).