(5E)-5-[(2Z)-2-(3-dodecyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5E)-5-[(2Z)-2-(6-ethoxy-3-octyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5E)-5-[(2Z)-2-(6-methyl-3-octyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;N-[(2Z)-3-octyl-2-[(2E)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-6-yl]acetamide

C101H129N9O6S12 — CID 159559474

About (5E)-5-[(2Z)-2-(3-dodecyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5E)-5-[(2Z)-2-(6-ethoxy-3-octyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5E)-5-[(2Z)-2-(6-methyl-3-octyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;N-[(2Z)-3-octyl-2-[(2E)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-6-yl]acetamide

(5E)-5-[(2Z)-2-(3-dodecyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5E)-5-[(2Z)-2-(6-ethoxy-3-octyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5E)-5-[(2Z)-2-(6-methyl-3-octyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;N-[(2Z)-3-octyl-2-[(2E)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-6-yl]acetamide (PubChem CID 159559474) has the molecular formula C101H129N9O6S12 and a molecular weight of 1950.00 g/mol. Its IUPAC name is (5E)-5-[(2Z)-2-(3-dodecyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5E)-5-[(2Z)-2-(6-ethoxy-3-octyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5E)-5-[(2Z)-2-(6-methyl-3-octyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;N-[(2Z)-3-octyl-2-[(2E)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-6-yl]acetamide.

Molecular Properties

• Compound Name: (5E)-5-[(2Z)-2-(3-dodecyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5E)-5-[(2Z)-2-(6-ethoxy-3-octyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5E)-5-[(2Z)-2-(6-methyl-3-octyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;N-[(2Z)-3-octyl-2-[(2E)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-6-yl]acetamide
• PubChem CID: 159559474
• Molecular Formula: C101H129N9O6S12
• Molecular Weight: 1950.00 g/mol
• Exact Mass: 1947.67
• IUPAC Name: (5E)-5-[(2Z)-2-(3-dodecyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5E)-5-[(2Z)-2-(6-ethoxy-3-octyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5E)-5-[(2Z)-2-(6-methyl-3-octyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;N-[(2Z)-3-octyl-2-[(2E)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-6-yl]acetamide
• SMILES: C=CCN1C(=O)/C(=C\C=C2/Sc3cc(C)ccc3N2CCCCCCCC)SC1=S.C=CCN1C(=O)/C(=C\C=C2/Sc3cc(NC(C)=O)ccc3N2CCCCCCCC)SC1=S.C=CCN1C(=O)/C(=C\C=C2/Sc3cc(OCC)ccc3N2CCCCCCCC)SC1=S.C=CCN1C(=O)/C(=C\C=C2/Sc3ccccc3N2CCCCCCCCCCCC)SC1=S
• InChI: InChI=1S/C27H36N2OS3.C25H31N3O2S3.C25H32N2O2S3.C24H30N2OS3/c1-3-5-6-7-8-9-10-11-12-15-21-28-22-16-13-14-17-23(22)32-25(28)19-18-24-26(30)29(20-4-2)27(31)33-24;1-4-6-7-8-9-10-16-27-20-12-11-19(26-18(3)29)17-22(20)32-23(27)14-13-21-24(30)28(15-5-2)25(31)33-21;1-4-7-8-9-10-11-17-26-20-13-12-19(29-6-3)18-22(20)31-23(26)15-14-21-24(28)27(16-5-2)25(30)32-21;1-4-6-7-8-9-10-16-25-19-12-11-18(3)17-21(19)29-22(25)14-13-20-23(27)26(15-5-2)24(28)30-20/h4,13-14,16-19H,2-3,5-12,15,20-21H2,1H3;5,11-14,17H,2,4,6-10,15-16H2,1,3H3,(H,26,29);5,12-15,18H,2,4,6-11,16-17H2,1,3H3;5,11-14,17H,2,4,6-10,15-16H2,1,3H3/b24-18+,25-19-;21-13+,23-14-;21-14+,23-15-;20-13+,22-14-
• InChIKey: MGKNBKOCVXFMBR-KDMPHVOYSA-N
• XLogP: 29.15
• TPSA: 132.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 47
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1950.00
LogP ≤ 5	29.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (5E)-5-[(2Z)-2-(3-dodecyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5E)-5-[(2Z)-2-(6-ethoxy-3-octyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5E)-5-[(2Z)-2-(6-methyl-3-octyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;N-[(2Z)-3-octyl-2-[(2E)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-6-yl]acetamide?

The IUPAC name of (5E)-5-[(2Z)-2-(3-dodecyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5E)-5-[(2Z)-2-(6-ethoxy-3-octyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5E)-5-[(2Z)-2-(6-methyl-3-octyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;N-[(2Z)-3-octyl-2-[(2E)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-6-yl]acetamide (CID 159559474) is (5E)-5-[(2Z)-2-(3-dodecyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5E)-5-[(2Z)-2-(6-ethoxy-3-octyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5E)-5-[(2Z)-2-(6-methyl-3-octyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;N-[(2Z)-3-octyl-2-[(2E)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-6-yl]acetamide.

What is the SMILES notation for (5E)-5-[(2Z)-2-(3-dodecyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5E)-5-[(2Z)-2-(6-ethoxy-3-octyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5E)-5-[(2Z)-2-(6-methyl-3-octyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;N-[(2Z)-3-octyl-2-[(2E)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-6-yl]acetamide?

The canonical SMILES for (5E)-5-[(2Z)-2-(3-dodecyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5E)-5-[(2Z)-2-(6-ethoxy-3-octyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5E)-5-[(2Z)-2-(6-methyl-3-octyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;N-[(2Z)-3-octyl-2-[(2E)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-6-yl]acetamide is C=CCN1C(=O)/C(=C\C=C2/Sc3cc(C)ccc3N2CCCCCCCC)SC1=S.C=CCN1C(=O)/C(=C\C=C2/Sc3cc(NC(C)=O)ccc3N2CCCCCCCC)SC1=S.C=CCN1C(=O)/C(=C\C=C2/Sc3cc(OCC)ccc3N2CCCCCCCC)SC1=S.C=CCN1C(=O)/C(=C\C=C2/Sc3ccccc3N2CCCCCCCCCCCC)SC1=S.

What is the InChIKey of (5E)-5-[(2Z)-2-(3-dodecyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5E)-5-[(2Z)-2-(6-ethoxy-3-octyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5E)-5-[(2Z)-2-(6-methyl-3-octyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;N-[(2Z)-3-octyl-2-[(2E)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-6-yl]acetamide?

The InChIKey is MGKNBKOCVXFMBR-KDMPHVOYSA-N. The full InChI is InChI=1S/C27H36N2OS3.C25H31N3O2S3.C25H32N2O2S3.C24H30N2OS3/c1-3-5-6-7-8-9-10-11-12-15-21-28-22-16-13-14-17-23(22)32-25(28)19-18-24-26(30)29(20-4-2)27(31)33-24;1-4-6-7-8-9-10-16-27-20-12-11-19(26-18(3)29)17-22(20)32-23(27)14-13-21-24(30)28(15-5-2)25(31)33-21;1-4-7-8-9-10-11-17-26-20-13-12-19(29-6-3)18-22(20)31-23(26)15-14-21-24(28)27(16-5-2)25(30)32-21;1-4-6-7-8-9-10-16-25-19-12-11-18(3)17-21(19)29-22(25)14-13-20-23(27)26(15-5-2)24(28)30-20/h4,13-14,16-19H,2-3,5-12,15,20-21H2,1H3;5,11-14,17H,2,4,6-10,15-16H2,1,3H3,(H,26,29);5,12-15,18H,2,4,6-11,16-17H2,1,3H3;5,11-14,17H,2,4,6-10,15-16H2,1,3H3/b24-18+,25-19-;21-13+,23-14-;21-14+,23-15-;20-13+,22-14-.

What are the key properties of (5E)-5-[(2Z)-2-(3-dodecyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5E)-5-[(2Z)-2-(6-ethoxy-3-octyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5E)-5-[(2Z)-2-(6-methyl-3-octyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;N-[(2Z)-3-octyl-2-[(2E)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-6-yl]acetamide?

(5E)-5-[(2Z)-2-(3-dodecyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5E)-5-[(2Z)-2-(6-ethoxy-3-octyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5E)-5-[(2Z)-2-(6-methyl-3-octyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;N-[(2Z)-3-octyl-2-[(2E)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-6-yl]acetamide has a molecular weight of 1950.00 g/mol, XLogP of 29.15, 47 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(2Z)-2-(3-dodecyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5E)-5-[(2Z)-2-(6-ethoxy-3-octyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;(5E)-5-[(2Z)-2-(6-methyl-3-octyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one;N-[(2Z)-3-octyl-2-[(2E)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-6-yl]acetamide is sourced from PubChem (CID 159559474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).