N-(6-methyl-1,3-benzothiazol-2-yl)-3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide

C19H15N3O2S4 — CID 18854113

About N-(6-methyl-1,3-benzothiazol-2-yl)-3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide

N-(6-methyl-1,3-benzothiazol-2-yl)-3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide (PubChem CID 18854113) has the molecular formula C19H15N3O2S4 and a molecular weight of 445.62 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-(6-methyl-1,3-benzothiazol-2-yl)-3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
• PubChem CID: 18854113
• Molecular Formula: C19H15N3O2S4
• Molecular Weight: 445.62 g/mol
• Exact Mass: 445.00
• IUPAC Name: N-(6-methyl-1,3-benzothiazol-2-yl)-3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
• SMILES: Cc1ccc2nc(NC(=O)CCN3C(=O)/C(=C/c4cccs4)SC3=S)sc2c1
• InChI: InChI=1S/C19H15N3O2S4/c1-11-4-5-13-14(9-11)27-18(20-13)21-16(23)6-7-22-17(24)15(28-19(22)25)10-12-3-2-8-26-12/h2-5,8-10H,6-7H2,1H3,(H,20,21,23)/b15-10-
• InChIKey: IHEMIVFINLXYPJ-GDNBJRDFSA-N
• XLogP: 4.90
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.62
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide?

The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide (CID 18854113) is N-(6-methyl-1,3-benzothiazol-2-yl)-3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide.

What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide?

The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide is Cc1ccc2nc(NC(=O)CCN3C(=O)/C(=C/c4cccs4)SC3=S)sc2c1.

What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide?

The InChIKey is IHEMIVFINLXYPJ-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H15N3O2S4/c1-11-4-5-13-14(9-11)27-18(20-13)21-16(23)6-7-22-17(24)15(28-19(22)25)10-12-3-2-8-26-12/h2-5,8-10H,6-7H2,1H3,(H,20,21,23)/b15-10-.

What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide?

N-(6-methyl-1,3-benzothiazol-2-yl)-3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 445.62 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methyl-1,3-benzothiazol-2-yl)-3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 18854113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).