(2Z,5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-2-(3,3-dimethyl-2-oxobutylidene)-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one

C23H29N3O3S — CID 8716164

IUPAC(2Z,5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-2-(3,3-dimethyl-2-oxobutylidene)-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one
SMILESCC(C)(C)C(=O)/C=c1\s/c(=C\c2ccccn2)c(=O)n1CC(=O)N1CCCCCC1
InChIInChI=1S/C23H29N3O3S/c1-23(2,3)19(27)15-21-26(16-20(28)25-12-8-4-5-9-13-25)22(29)18(30-21)14-17-10-6-7-11-24-17/h6-7,10-11,14-15H,4-5,8-9,12-13,16H2,1-3H3/b18-14-,21-15-
InChIKeyAFGFGBZFYUDKDW-DFCWUNANSA-N
MW427.57 g/mol
LogP1.93
Rot. Bonds4

About (2Z,5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-2-(3,3-dimethyl-2-oxobutylidene)-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one

(2Z,5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-2-(3,3-dimethyl-2-oxobutylidene)-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 8716164) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is (2Z,5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-2-(3,3-dimethyl-2-oxobutylidene)-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-2-(3,3-dimethyl-2-oxobutylidene)-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one
PubChem CID8716164
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name(2Z,5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-2-(3,3-dimethyl-2-oxobutylidene)-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one
SMILESCC(C)(C)C(=O)/C=c1\s/c(=C\c2ccccn2)c(=O)n1CC(=O)N1CCCCCC1
InChIInChI=1S/C23H29N3O3S/c1-23(2,3)19(27)15-21-26(16-20(28)25-12-8-4-5-9-13-25)22(29)18(30-21)14-17-10-6-7-11-24-17/h6-7,10-11,14-15H,4-5,8-9,12-13,16H2,1-3H3/b18-14-,21-15-
InChIKeyAFGFGBZFYUDKDW-DFCWUNANSA-N
XLogP1.93
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2Z,5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-2-(3,3-dimethyl-2-oxobutylidene)-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-2-(3,3-dimethyl-2-oxobutylidene)-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-2-(3,3-dimethyl-2-oxobutylidene)-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one (CID 8716164) is (2Z,5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-2-(3,3-dimethyl-2-oxobutylidene)-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-2-(3,3-dimethyl-2-oxobutylidene)-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-2-(3,3-dimethyl-2-oxobutylidene)-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one is CC(C)(C)C(=O)/C=c1\s/c(=C\c2ccccn2)c(=O)n1CC(=O)N1CCCCCC1.
What is the InChIKey of (2Z,5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-2-(3,3-dimethyl-2-oxobutylidene)-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one?
The InChIKey is AFGFGBZFYUDKDW-DFCWUNANSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-23(2,3)19(27)15-21-26(16-20(28)25-12-8-4-5-9-13-25)22(29)18(30-21)14-17-10-6-7-11-24-17/h6-7,10-11,14-15H,4-5,8-9,12-13,16H2,1-3H3/b18-14-,21-15-.
What are the key properties of (2Z,5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-2-(3,3-dimethyl-2-oxobutylidene)-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one?
(2Z,5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-2-(3,3-dimethyl-2-oxobutylidene)-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 427.57 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-2-(3,3-dimethyl-2-oxobutylidene)-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 8716164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).