1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone;dichloromethane;(Z)-hept-3-enal;(Z,4R)-4-hydroxydec-6-en-2-one;(Z,3R)-3-hydroxy-1-[(4R)-4-iminoboranyl-2-sulfanylidene-1,3-thiazolidin-3-yl]non-5-en-1-one;(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylic acid;[(Z)-non-5-en-3-yl] (2S)-2,3-dimethylbutanoate;[(Z)-non-5-en-3-yl] (2S)-3-methyl-2-[[(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carbonyl]amino]butanoate

C99H155BCl2N10O17S8 — CID 157207605

About 1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone;dichloromethane;(Z)-hept-3-enal;(Z,4R)-4-hydroxydec-6-en-2-one;(Z,3R)-3-hydroxy-1-[(4R)-4-iminoboranyl-2-sulfanylidene-1,3-thiazolidin-3-yl]non-5-en-1-one;(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylic acid;[(Z)-non-5-en-3-yl] (2S)-2,3-dimethylbutanoate;[(Z)-non-5-en-3-yl] (2S)-3-methyl-2-[[(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carbonyl]amino]butanoate

1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone;dichloromethane;(Z)-hept-3-enal;(Z,4R)-4-hydroxydec-6-en-2-one;(Z,3R)-3-hydroxy-1-[(4R)-4-iminoboranyl-2-sulfanylidene-1,3-thiazolidin-3-yl]non-5-en-1-one;(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylic acid;[(Z)-non-5-en-3-yl] (2S)-2,3-dimethylbutanoate;[(Z)-non-5-en-3-yl] (2S)-3-methyl-2-[[(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carbonyl]amino]butanoate (PubChem CID 157207605) has the molecular formula C99H155BCl2N10O17S8 and a molecular weight of 2095.64 g/mol. Its IUPAC name is 1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone;dichloromethane;(Z)-hept-3-enal;(Z,4R)-4-hydroxydec-6-en-2-one;(Z,3R)-3-hydroxy-1-[(4R)-4-iminoboranyl-2-sulfanylidene-1,3-thiazolidin-3-yl]non-5-en-1-one;(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylic acid;[(Z)-non-5-en-3-yl] (2S)-2,3-dimethylbutanoate;[(Z)-non-5-en-3-yl] (2S)-3-methyl-2-[[(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carbonyl]amino]butanoate.

Molecular Properties

• Compound Name: 1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone;dichloromethane;(Z)-hept-3-enal;(Z,4R)-4-hydroxydec-6-en-2-one;(Z,3R)-3-hydroxy-1-[(4R)-4-iminoboranyl-2-sulfanylidene-1,3-thiazolidin-3-yl]non-5-en-1-one;(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylic acid;[(Z)-non-5-en-3-yl] (2S)-2,3-dimethylbutanoate;[(Z)-non-5-en-3-yl] (2S)-3-methyl-2-[[(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carbonyl]amino]butanoate
• PubChem CID: 157207605
• Molecular Formula: C99H155BCl2N10O17S8
• Molecular Weight: 2095.64 g/mol
• Exact Mass: 2092.88
• IUPAC Name: 1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone;dichloromethane;(Z)-hept-3-enal;(Z,4R)-4-hydroxydec-6-en-2-one;(Z,3R)-3-hydroxy-1-[(4R)-4-iminoboranyl-2-sulfanylidene-1,3-thiazolidin-3-yl]non-5-en-1-one;(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylic acid;[(Z)-non-5-en-3-yl] (2S)-2,3-dimethylbutanoate;[(Z)-non-5-en-3-yl] (2S)-3-methyl-2-[[(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carbonyl]amino]butanoate
• SMILES: CC(=O)N1C(=S)SC[C@H]1Cc1ccccc1.CC(C)(C)OC(=O)NCc1nc(C2=N[C@](C)(C(=O)O)CS2)cs1.CCC/C=C\CC(CC)OC(=O)[C@@H](C)C(C)C.CCC/C=C\CC(CC)OC(=O)[C@@H](NC(=O)[C@]1(C)CSC(c2csc(CNC(=O)OC(C)(C)C)n2)=N1)C(C)C.CCC/C=C\CC=O.CCC/C=C\C[C@@H](O)CC(C)=O.ClCCl.[H]/N=B/[C@@H]1CSC(=S)N1C(=O)C[C@H](O)C/C=C\CCC
• InChI: InChI=1S/C28H44N4O5S2.C15H28O2.C14H19N3O4S2.C12H19BN2O2S2.C12H13NOS2.C10H18O2.C7H12O.CH2Cl2/c1-9-11-12-13-14-19(10-2)36-24(33)22(18(3)4)31-25(34)28(8)17-39-23(32-28)20-16-38-21(30-20)15-29-26(35)37-27(5,6)7;1-6-8-9-10-11-14(7-2)17-15(16)13(5)12(3)4;1-13(2,3)21-12(20)15-5-9-16-8(6-22-9)10-17-14(4,7-23-10)11(18)19;1-2-3-4-5-6-9(16)7-11(17)15-10(13-14)8-19-12(15)18;1-9(14)13-11(8-16-12(13)15)7-10-5-3-2-4-6-10;1-3-4-5-6-7-10(12)8-9(2)11;1-2-3-4-5-6-7-8;2-1-3/h12-13,16,18-19,22H,9-11,14-15,17H2,1-8H3,(H,29,35)(H,31,34);9-10,12-14H,6-8,11H2,1-5H3;6H,5,7H2,1-4H3,(H,15,20)(H,18,19);4-5,9-10,14,16H,2-3,6-8H2,1H3;2-6,11H,7-8H2,1H3;5-6,10,12H,3-4,7-8H2,1-2H3;4-5,7H,2-3,6H2,1H3;1H2/b13-12-;10-9-;;5-4-;;6-5-;5-4-;/t19?,22-,28-;13-,14?;14-;9-,10+;11-;10-;;/m000111../s1
• InChIKey: ARNIQNFQXOYLLR-CAIVHISUSA-N
• XLogP: 22.52
• TPSA: 385.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 44
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2095.64
LogP ≤ 5	22.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone;dichloromethane;(Z)-hept-3-enal;(Z,4R)-4-hydroxydec-6-en-2-one;(Z,3R)-3-hydroxy-1-[(4R)-4-iminoboranyl-2-sulfanylidene-1,3-thiazolidin-3-yl]non-5-en-1-one;(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylic acid;[(Z)-non-5-en-3-yl] (2S)-2,3-dimethylbutanoate;[(Z)-non-5-en-3-yl] (2S)-3-methyl-2-[[(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carbonyl]amino]butanoate?

The IUPAC name of 1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone;dichloromethane;(Z)-hept-3-enal;(Z,4R)-4-hydroxydec-6-en-2-one;(Z,3R)-3-hydroxy-1-[(4R)-4-iminoboranyl-2-sulfanylidene-1,3-thiazolidin-3-yl]non-5-en-1-one;(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylic acid;[(Z)-non-5-en-3-yl] (2S)-2,3-dimethylbutanoate;[(Z)-non-5-en-3-yl] (2S)-3-methyl-2-[[(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carbonyl]amino]butanoate (CID 157207605) is 1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone;dichloromethane;(Z)-hept-3-enal;(Z,4R)-4-hydroxydec-6-en-2-one;(Z,3R)-3-hydroxy-1-[(4R)-4-iminoboranyl-2-sulfanylidene-1,3-thiazolidin-3-yl]non-5-en-1-one;(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylic acid;[(Z)-non-5-en-3-yl] (2S)-2,3-dimethylbutanoate;[(Z)-non-5-en-3-yl] (2S)-3-methyl-2-[[(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carbonyl]amino]butanoate.

What is the SMILES notation for 1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone;dichloromethane;(Z)-hept-3-enal;(Z,4R)-4-hydroxydec-6-en-2-one;(Z,3R)-3-hydroxy-1-[(4R)-4-iminoboranyl-2-sulfanylidene-1,3-thiazolidin-3-yl]non-5-en-1-one;(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylic acid;[(Z)-non-5-en-3-yl] (2S)-2,3-dimethylbutanoate;[(Z)-non-5-en-3-yl] (2S)-3-methyl-2-[[(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carbonyl]amino]butanoate?

The canonical SMILES for 1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone;dichloromethane;(Z)-hept-3-enal;(Z,4R)-4-hydroxydec-6-en-2-one;(Z,3R)-3-hydroxy-1-[(4R)-4-iminoboranyl-2-sulfanylidene-1,3-thiazolidin-3-yl]non-5-en-1-one;(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylic acid;[(Z)-non-5-en-3-yl] (2S)-2,3-dimethylbutanoate;[(Z)-non-5-en-3-yl] (2S)-3-methyl-2-[[(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carbonyl]amino]butanoate is CC(=O)N1C(=S)SC[C@H]1Cc1ccccc1.CC(C)(C)OC(=O)NCc1nc(C2=N[C@](C)(C(=O)O)CS2)cs1.CCC/C=C\CC(CC)OC(=O)[C@@H](C)C(C)C.CCC/C=C\CC(CC)OC(=O)[C@@H](NC(=O)[C@]1(C)CSC(c2csc(CNC(=O)OC(C)(C)C)n2)=N1)C(C)C.CCC/C=C\CC=O.CCC/C=C\C[C@@H](O)CC(C)=O.ClCCl.[H]/N=B/[C@@H]1CSC(=S)N1C(=O)C[C@H](O)C/C=C\CCC.

What is the InChIKey of 1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone;dichloromethane;(Z)-hept-3-enal;(Z,4R)-4-hydroxydec-6-en-2-one;(Z,3R)-3-hydroxy-1-[(4R)-4-iminoboranyl-2-sulfanylidene-1,3-thiazolidin-3-yl]non-5-en-1-one;(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylic acid;[(Z)-non-5-en-3-yl] (2S)-2,3-dimethylbutanoate;[(Z)-non-5-en-3-yl] (2S)-3-methyl-2-[[(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carbonyl]amino]butanoate?

The InChIKey is ARNIQNFQXOYLLR-CAIVHISUSA-N. The full InChI is InChI=1S/C28H44N4O5S2.C15H28O2.C14H19N3O4S2.C12H19BN2O2S2.C12H13NOS2.C10H18O2.C7H12O.CH2Cl2/c1-9-11-12-13-14-19(10-2)36-24(33)22(18(3)4)31-25(34)28(8)17-39-23(32-28)20-16-38-21(30-20)15-29-26(35)37-27(5,6)7;1-6-8-9-10-11-14(7-2)17-15(16)13(5)12(3)4;1-13(2,3)21-12(20)15-5-9-16-8(6-22-9)10-17-14(4,7-23-10)11(18)19;1-2-3-4-5-6-9(16)7-11(17)15-10(13-14)8-19-12(15)18;1-9(14)13-11(8-16-12(13)15)7-10-5-3-2-4-6-10;1-3-4-5-6-7-10(12)8-9(2)11;1-2-3-4-5-6-7-8;2-1-3/h12-13,16,18-19,22H,9-11,14-15,17H2,1-8H3,(H,29,35)(H,31,34);9-10,12-14H,6-8,11H2,1-5H3;6H,5,7H2,1-4H3,(H,15,20)(H,18,19);4-5,9-10,14,16H,2-3,6-8H2,1H3;2-6,11H,7-8H2,1H3;5-6,10,12H,3-4,7-8H2,1-2H3;4-5,7H,2-3,6H2,1H3;1H2/b13-12-;10-9-;;5-4-;;6-5-;5-4-;/t19?,22-,28-;13-,14?;14-;9-,10+;11-;10-;;/m000111../s1.

What are the key properties of 1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone;dichloromethane;(Z)-hept-3-enal;(Z,4R)-4-hydroxydec-6-en-2-one;(Z,3R)-3-hydroxy-1-[(4R)-4-iminoboranyl-2-sulfanylidene-1,3-thiazolidin-3-yl]non-5-en-1-one;(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylic acid;[(Z)-non-5-en-3-yl] (2S)-2,3-dimethylbutanoate;[(Z)-non-5-en-3-yl] (2S)-3-methyl-2-[[(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carbonyl]amino]butanoate?

1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone;dichloromethane;(Z)-hept-3-enal;(Z,4R)-4-hydroxydec-6-en-2-one;(Z,3R)-3-hydroxy-1-[(4R)-4-iminoboranyl-2-sulfanylidene-1,3-thiazolidin-3-yl]non-5-en-1-one;(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylic acid;[(Z)-non-5-en-3-yl] (2S)-2,3-dimethylbutanoate;[(Z)-non-5-en-3-yl] (2S)-3-methyl-2-[[(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carbonyl]amino]butanoate has a molecular weight of 2095.64 g/mol, XLogP of 22.52, 44 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone;dichloromethane;(Z)-hept-3-enal;(Z,4R)-4-hydroxydec-6-en-2-one;(Z,3R)-3-hydroxy-1-[(4R)-4-iminoboranyl-2-sulfanylidene-1,3-thiazolidin-3-yl]non-5-en-1-one;(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylic acid;[(Z)-non-5-en-3-yl] (2S)-2,3-dimethylbutanoate;[(Z)-non-5-en-3-yl] (2S)-3-methyl-2-[[(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carbonyl]amino]butanoate is sourced from PubChem (CID 157207605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).