(2Z)-2-cyano-2-(4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene)-N-propan-2-ylacetamide

C12H17N3O2S — CID 145121127

IUPAC(2Z)-2-cyano-2-(4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)/C(C#N)=C1\SCC(=O)N1C(C)C
InChIInChI=1S/C12H17N3O2S/c1-7(2)14-11(17)9(5-13)12-15(8(3)4)10(16)6-18-12/h7-8H,6H2,1-4H3,(H,14,17)/b12-9-
InChIKeyVQFZWVMVCQASGQ-XFXZXTDPSA-N
MW267.35 g/mol
LogP1.23
Rot. Bonds3

About (2Z)-2-cyano-2-(4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene)-N-propan-2-ylacetamide

(2Z)-2-cyano-2-(4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene)-N-propan-2-ylacetamide (PubChem CID 145121127) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is (2Z)-2-cyano-2-(4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-2-(4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene)-N-propan-2-ylacetamide
PubChem CID145121127
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name(2Z)-2-cyano-2-(4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)/C(C#N)=C1\SCC(=O)N1C(C)C
InChIInChI=1S/C12H17N3O2S/c1-7(2)14-11(17)9(5-13)12-15(8(3)4)10(16)6-18-12/h7-8H,6H2,1-4H3,(H,14,17)/b12-9-
InChIKeyVQFZWVMVCQASGQ-XFXZXTDPSA-N
XLogP1.23
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-2-(4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene)-N-propan-2-ylacetamide?
The IUPAC name of (2Z)-2-cyano-2-(4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene)-N-propan-2-ylacetamide (CID 145121127) is (2Z)-2-cyano-2-(4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene)-N-propan-2-ylacetamide.
What is the SMILES notation for (2Z)-2-cyano-2-(4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene)-N-propan-2-ylacetamide?
The canonical SMILES for (2Z)-2-cyano-2-(4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene)-N-propan-2-ylacetamide is CC(C)NC(=O)/C(C#N)=C1\SCC(=O)N1C(C)C.
What is the InChIKey of (2Z)-2-cyano-2-(4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene)-N-propan-2-ylacetamide?
The InChIKey is VQFZWVMVCQASGQ-XFXZXTDPSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-7(2)14-11(17)9(5-13)12-15(8(3)4)10(16)6-18-12/h7-8H,6H2,1-4H3,(H,14,17)/b12-9-.
What are the key properties of (2Z)-2-cyano-2-(4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene)-N-propan-2-ylacetamide?
(2Z)-2-cyano-2-(4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene)-N-propan-2-ylacetamide has a molecular weight of 267.35 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-2-(4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene)-N-propan-2-ylacetamide is sourced from PubChem (CID 145121127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).