N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide

C14H16N2O3S2 — CID 2389676

IUPACN-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCN1C(=O)S/C(=C\c2cccs2)C1=O
InChIInChI=1S/C14H16N2O3S2/c1-9(2)12(17)15-5-6-16-13(18)11(21-14(16)19)8-10-4-3-7-20-10/h3-4,7-9H,5-6H2,1-2H3,(H,15,17)/b11-8-
InChIKeyNWBMOZUUJIBCPN-FLIBITNWSA-N
MW324.43 g/mol
LogP2.56
Rot. Bonds5

About N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide

N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide (PubChem CID 2389676) has the molecular formula C14H16N2O3S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide
PubChem CID2389676
Molecular FormulaC14H16N2O3S2
Molecular Weight324.43 g/mol
Exact Mass324.06
IUPAC NameN-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCN1C(=O)S/C(=C\c2cccs2)C1=O
InChIInChI=1S/C14H16N2O3S2/c1-9(2)12(17)15-5-6-16-13(18)11(21-14(16)19)8-10-4-3-7-20-10/h3-4,7-9H,5-6H2,1-2H3,(H,15,17)/b11-8-
InChIKeyNWBMOZUUJIBCPN-FLIBITNWSA-N
XLogP2.56
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide (CID 2389676) is N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide is CC(C)C(=O)NCCN1C(=O)S/C(=C\c2cccs2)C1=O.
What is the InChIKey of N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide?
The InChIKey is NWBMOZUUJIBCPN-FLIBITNWSA-N. The full InChI is InChI=1S/C14H16N2O3S2/c1-9(2)12(17)15-5-6-16-13(18)11(21-14(16)19)8-10-4-3-7-20-10/h3-4,7-9H,5-6H2,1-2H3,(H,15,17)/b11-8-.
What are the key properties of N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide?
N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide has a molecular weight of 324.43 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide is sourced from PubChem (CID 2389676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).