(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,3-thiazolidin-4-one

C17H18N2O3S2 — CID 7668371

IUPAC(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,3-thiazolidin-4-one
SMILESCC(C)(C)C(=O)/C=C1\SCC(=O)N1Cc1coc(-c2cccs2)n1
InChIInChI=1S/C17H18N2O3S2/c1-17(2,3)13(20)7-15-19(14(21)10-24-15)8-11-9-22-16(18-11)12-5-4-6-23-12/h4-7,9H,8,10H2,1-3H3/b15-7-
InChIKeyFNNICUBOAFQMIR-CHHVJCJISA-N
MW362.48 g/mol
LogP3.94
Rot. Bonds4

About (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,3-thiazolidin-4-one

(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,3-thiazolidin-4-one (PubChem CID 7668371) has the molecular formula C17H18N2O3S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,3-thiazolidin-4-one
PubChem CID7668371
Molecular FormulaC17H18N2O3S2
Molecular Weight362.48 g/mol
Exact Mass362.08
IUPAC Name(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,3-thiazolidin-4-one
SMILESCC(C)(C)C(=O)/C=C1\SCC(=O)N1Cc1coc(-c2cccs2)n1
InChIInChI=1S/C17H18N2O3S2/c1-17(2,3)13(20)7-15-19(14(21)10-24-15)8-11-9-22-16(18-11)12-5-4-6-23-12/h4-7,9H,8,10H2,1-3H3/b15-7-
InChIKeyFNNICUBOAFQMIR-CHHVJCJISA-N
XLogP3.94
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,3-thiazolidin-4-one (CID 7668371) is (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,3-thiazolidin-4-one is CC(C)(C)C(=O)/C=C1\SCC(=O)N1Cc1coc(-c2cccs2)n1.
What is the InChIKey of (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,3-thiazolidin-4-one?
The InChIKey is FNNICUBOAFQMIR-CHHVJCJISA-N. The full InChI is InChI=1S/C17H18N2O3S2/c1-17(2,3)13(20)7-15-19(14(21)10-24-15)8-11-9-22-16(18-11)12-5-4-6-23-12/h4-7,9H,8,10H2,1-3H3/b15-7-.
What are the key properties of (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,3-thiazolidin-4-one?
(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,3-thiazolidin-4-one has a molecular weight of 362.48 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 7668371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).