butane;ethylamino [2-[3-(2-acetamidoethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-methoxy-1,3-benzothiazol-3-yl]methanesulfonate

C22H32N4O6S4 — CID 54032428

About butane;ethylamino [2-[3-(2-acetamidoethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-methoxy-1,3-benzothiazol-3-yl]methanesulfonate

butane;ethylamino [2-[3-(2-acetamidoethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-methoxy-1,3-benzothiazol-3-yl]methanesulfonate (PubChem CID 54032428) has the molecular formula C22H32N4O6S4 and a molecular weight of 576.79 g/mol. Its IUPAC name is butane;ethylamino [2-[3-(2-acetamidoethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-methoxy-1,3-benzothiazol-3-yl]methanesulfonate.

Molecular Properties

• Compound Name: butane;ethylamino [2-[3-(2-acetamidoethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-methoxy-1,3-benzothiazol-3-yl]methanesulfonate
• PubChem CID: 54032428
• Molecular Formula: C22H32N4O6S4
• Molecular Weight: 576.79 g/mol
• Exact Mass: 576.12
• IUPAC Name: butane;ethylamino [2-[3-(2-acetamidoethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-methoxy-1,3-benzothiazol-3-yl]methanesulfonate
• SMILES: CCCC.CCNOS(=O)(=O)CN1C(=C2SC(=S)N(CCNC(C)=O)C2=O)Sc2ccc(OC)cc21
• InChI: InChI=1S/C18H22N4O6S4.C4H10/c1-4-20-28-32(25,26)10-22-13-9-12(27-3)5-6-14(13)30-17(22)15-16(24)21(18(29)31-15)8-7-19-11(2)23;1-3-4-2/h5-6,9,20H,4,7-8,10H2,1-3H3,(H,19,23);3-4H2,1-2H3
• InChIKey: LGNQWNQQPZKFDK-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.79
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butane;ethylamino [2-[3-(2-acetamidoethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-methoxy-1,3-benzothiazol-3-yl]methanesulfonate?

The IUPAC name of butane;ethylamino [2-[3-(2-acetamidoethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-methoxy-1,3-benzothiazol-3-yl]methanesulfonate (CID 54032428) is butane;ethylamino [2-[3-(2-acetamidoethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-methoxy-1,3-benzothiazol-3-yl]methanesulfonate.

What is the SMILES notation for butane;ethylamino [2-[3-(2-acetamidoethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-methoxy-1,3-benzothiazol-3-yl]methanesulfonate?

The canonical SMILES for butane;ethylamino [2-[3-(2-acetamidoethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-methoxy-1,3-benzothiazol-3-yl]methanesulfonate is CCCC.CCNOS(=O)(=O)CN1C(=C2SC(=S)N(CCNC(C)=O)C2=O)Sc2ccc(OC)cc21.

What is the InChIKey of butane;ethylamino [2-[3-(2-acetamidoethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-methoxy-1,3-benzothiazol-3-yl]methanesulfonate?

The InChIKey is LGNQWNQQPZKFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O6S4.C4H10/c1-4-20-28-32(25,26)10-22-13-9-12(27-3)5-6-14(13)30-17(22)15-16(24)21(18(29)31-15)8-7-19-11(2)23;1-3-4-2/h5-6,9,20H,4,7-8,10H2,1-3H3,(H,19,23);3-4H2,1-2H3.

What are the key properties of butane;ethylamino [2-[3-(2-acetamidoethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-methoxy-1,3-benzothiazol-3-yl]methanesulfonate?

butane;ethylamino [2-[3-(2-acetamidoethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-methoxy-1,3-benzothiazol-3-yl]methanesulfonate has a molecular weight of 576.79 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for butane;ethylamino [2-[3-(2-acetamidoethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-methoxy-1,3-benzothiazol-3-yl]methanesulfonate is sourced from PubChem (CID 54032428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).