2-[(2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-pentan-3-ylacetamide

C22H29N3O3S — CID 98690145

IUPAC2-[(2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)Cn1c(=O)/c(=C/c2ccccn2)s/c1=C/C(=O)C(C)(C)C
InChIInChI=1S/C22H29N3O3S/c1-6-15(7-2)24-19(27)14-25-20(13-18(26)22(3,4)5)29-17(21(25)28)12-16-10-8-9-11-23-16/h8-13,15H,6-7,14H2,1-5H3,(H,24,27)/b17-12-,20-13+
InChIKeyLXDRBXANMZLRMS-XYGMCREWSA-N
MW415.56 g/mol
LogP1.83
Rot. Bonds7

About 2-[(2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-pentan-3-ylacetamide

2-[(2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-pentan-3-ylacetamide (PubChem CID 98690145) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-[(2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-pentan-3-ylacetamide.

Molecular Properties

Compound Name2-[(2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-pentan-3-ylacetamide
PubChem CID98690145
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name2-[(2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)Cn1c(=O)/c(=C/c2ccccn2)s/c1=C/C(=O)C(C)(C)C
InChIInChI=1S/C22H29N3O3S/c1-6-15(7-2)24-19(27)14-25-20(13-18(26)22(3,4)5)29-17(21(25)28)12-16-10-8-9-11-23-16/h8-13,15H,6-7,14H2,1-5H3,(H,24,27)/b17-12-,20-13+
InChIKeyLXDRBXANMZLRMS-XYGMCREWSA-N
XLogP1.83
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-pentan-3-ylacetamide?
The IUPAC name of 2-[(2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-pentan-3-ylacetamide (CID 98690145) is 2-[(2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-pentan-3-ylacetamide.
What is the SMILES notation for 2-[(2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-pentan-3-ylacetamide?
The canonical SMILES for 2-[(2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-pentan-3-ylacetamide is CCC(CC)NC(=O)Cn1c(=O)/c(=C/c2ccccn2)s/c1=C/C(=O)C(C)(C)C.
What is the InChIKey of 2-[(2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-pentan-3-ylacetamide?
The InChIKey is LXDRBXANMZLRMS-XYGMCREWSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-6-15(7-2)24-19(27)14-25-20(13-18(26)22(3,4)5)29-17(21(25)28)12-16-10-8-9-11-23-16/h8-13,15H,6-7,14H2,1-5H3,(H,24,27)/b17-12-,20-13+.
What are the key properties of 2-[(2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-pentan-3-ylacetamide?
2-[(2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-pentan-3-ylacetamide has a molecular weight of 415.56 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-pentan-3-ylacetamide is sourced from PubChem (CID 98690145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).