(2E,5E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one

C14H13N5OS2 — CID 18845963

About (2E,5E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one

(2E,5E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 18845963) has the molecular formula C14H13N5OS2 and a molecular weight of 331.43 g/mol. Its IUPAC name is (2E,5E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one
• PubChem CID: 18845963
• Molecular Formula: C14H13N5OS2
• Molecular Weight: 331.43 g/mol
• Exact Mass: 331.06
• IUPAC Name: (2E,5E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)/C(=C\c2ccc[nH]2)S/C1=N/c1nnc(C)s1
• InChI: InChI=1S/C14H13N5OS2/c1-3-7-19-12(20)11(8-10-5-4-6-15-10)22-14(19)16-13-18-17-9(2)21-13/h3-6,8,15H,1,7H2,2H3/b11-8+,16-14+
• InChIKey: WZWKOUGCKORXEA-GWGZPXPZSA-N
• XLogP: 2.96
• TPSA: 74.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.43
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one (CID 18845963) is (2E,5E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E,5E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one?

The canonical SMILES for (2E,5E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C\c2ccc[nH]2)S/C1=N/c1nnc(C)s1.

What is the InChIKey of (2E,5E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one?

The InChIKey is WZWKOUGCKORXEA-GWGZPXPZSA-N. The full InChI is InChI=1S/C14H13N5OS2/c1-3-7-19-12(20)11(8-10-5-4-6-15-10)22-14(19)16-13-18-17-9(2)21-13/h3-6,8,15H,1,7H2,2H3/b11-8+,16-14+.

What are the key properties of (2E,5E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one?

(2E,5E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 331.43 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 18845963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).