3-butoxy-1-(2-butoxyethyl)-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridin-2-one

C19H28N2O4S2 — CID 118016886

IUPAC3-butoxy-1-(2-butoxyethyl)-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridin-2-one
SMILESCCCCOCCn1ccc(C(=O)N2CCSC2=S)c(OCCCC)c1=O
InChIInChI=1S/C19H28N2O4S2/c1-3-5-11-24-13-9-20-8-7-15(16(18(20)23)25-12-6-4-2)17(22)21-10-14-27-19(21)26/h7-8H,3-6,9-14H2,1-2H3
InChIKeyOPGQDJVIPBCUQC-UHFFFAOYSA-N
MW412.58 g/mol
LogP3.32
Rot. Bonds11

About 3-butoxy-1-(2-butoxyethyl)-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridin-2-one

3-butoxy-1-(2-butoxyethyl)-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridin-2-one (PubChem CID 118016886) has the molecular formula C19H28N2O4S2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 3-butoxy-1-(2-butoxyethyl)-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridin-2-one.

Molecular Properties

Compound Name3-butoxy-1-(2-butoxyethyl)-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridin-2-one
PubChem CID118016886
Molecular FormulaC19H28N2O4S2
Molecular Weight412.58 g/mol
Exact Mass412.15
IUPAC Name3-butoxy-1-(2-butoxyethyl)-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridin-2-one
SMILESCCCCOCCn1ccc(C(=O)N2CCSC2=S)c(OCCCC)c1=O
InChIInChI=1S/C19H28N2O4S2/c1-3-5-11-24-13-9-20-8-7-15(16(18(20)23)25-12-6-4-2)17(22)21-10-14-27-19(21)26/h7-8H,3-6,9-14H2,1-2H3
InChIKeyOPGQDJVIPBCUQC-UHFFFAOYSA-N
XLogP3.32
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-1-(2-butoxyethyl)-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridin-2-one?
The IUPAC name of 3-butoxy-1-(2-butoxyethyl)-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridin-2-one (CID 118016886) is 3-butoxy-1-(2-butoxyethyl)-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridin-2-one.
What is the SMILES notation for 3-butoxy-1-(2-butoxyethyl)-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridin-2-one?
The canonical SMILES for 3-butoxy-1-(2-butoxyethyl)-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridin-2-one is CCCCOCCn1ccc(C(=O)N2CCSC2=S)c(OCCCC)c1=O.
What is the InChIKey of 3-butoxy-1-(2-butoxyethyl)-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridin-2-one?
The InChIKey is OPGQDJVIPBCUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4S2/c1-3-5-11-24-13-9-20-8-7-15(16(18(20)23)25-12-6-4-2)17(22)21-10-14-27-19(21)26/h7-8H,3-6,9-14H2,1-2H3.
What are the key properties of 3-butoxy-1-(2-butoxyethyl)-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridin-2-one?
3-butoxy-1-(2-butoxyethyl)-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridin-2-one has a molecular weight of 412.58 g/mol, XLogP of 3.32, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-1-(2-butoxyethyl)-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridin-2-one is sourced from PubChem (CID 118016886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).