(2E)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-phenylpropanamide

C21H16N4O2S3 — CID 18808165

IUPAC(2E)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-phenylpropanamide
SMILESCc1nnc(NC(=O)/C(Cc2ccccc2)=C2/SC(=S)N(c3ccccc3)C2=O)s1
InChIInChI=1S/C21H16N4O2S3/c1-13-23-24-20(29-13)22-18(26)16(12-14-8-4-2-5-9-14)17-19(27)25(21(28)30-17)15-10-6-3-7-11-15/h2-11H,12H2,1H3,(H,22,24,26)/b17-16+
InChIKeyFIRIOPWIDYCOKH-WUKNDPDISA-N
MW452.59 g/mol
LogP4.35
Rot. Bonds5

About (2E)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-phenylpropanamide

(2E)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-phenylpropanamide (PubChem CID 18808165) has the molecular formula C21H16N4O2S3 and a molecular weight of 452.59 g/mol. Its IUPAC name is (2E)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-phenylpropanamide.

Molecular Properties

Compound Name(2E)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-phenylpropanamide
PubChem CID18808165
Molecular FormulaC21H16N4O2S3
Molecular Weight452.59 g/mol
Exact Mass452.04
IUPAC Name(2E)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-phenylpropanamide
SMILESCc1nnc(NC(=O)/C(Cc2ccccc2)=C2/SC(=S)N(c3ccccc3)C2=O)s1
InChIInChI=1S/C21H16N4O2S3/c1-13-23-24-20(29-13)22-18(26)16(12-14-8-4-2-5-9-14)17-19(27)25(21(28)30-17)15-10-6-3-7-11-15/h2-11H,12H2,1H3,(H,22,24,26)/b17-16+
InChIKeyFIRIOPWIDYCOKH-WUKNDPDISA-N
XLogP4.35
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-phenylpropanamide?
The IUPAC name of (2E)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-phenylpropanamide (CID 18808165) is (2E)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-phenylpropanamide.
What is the SMILES notation for (2E)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-phenylpropanamide?
The canonical SMILES for (2E)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-phenylpropanamide is Cc1nnc(NC(=O)/C(Cc2ccccc2)=C2/SC(=S)N(c3ccccc3)C2=O)s1.
What is the InChIKey of (2E)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-phenylpropanamide?
The InChIKey is FIRIOPWIDYCOKH-WUKNDPDISA-N. The full InChI is InChI=1S/C21H16N4O2S3/c1-13-23-24-20(29-13)22-18(26)16(12-14-8-4-2-5-9-14)17-19(27)25(21(28)30-17)15-10-6-3-7-11-15/h2-11H,12H2,1H3,(H,22,24,26)/b17-16+.
What are the key properties of (2E)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-phenylpropanamide?
(2E)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-phenylpropanamide has a molecular weight of 452.59 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-phenylpropanamide is sourced from PubChem (CID 18808165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).