(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]butanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxopentanamide

C115H159Cl4N13O12S8 — CID 159533881

About (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]butanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxopentanamide

(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]butanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxopentanamide (PubChem CID 159533881) has the molecular formula C115H159Cl4N13O12S8 and a molecular weight of 2313.96 g/mol. Its IUPAC name is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]butanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxopentanamide.

Molecular Properties

• Compound Name: (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]butanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxopentanamide
• PubChem CID: 159533881
• Molecular Formula: C115H159Cl4N13O12S8
• Molecular Weight: 2313.96 g/mol
• Exact Mass: 2309.88
• IUPAC Name: (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]butanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxopentanamide
• SMILES: C=C(CN1CCSCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(Cl)cc2s1)[C@@H](C)CC.C=C(CN1CCSCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(Cl)cc2s1)[C@@H](C)CC.C=C(CN1CCSCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(Cl)cc2s1)[C@@H](C)CC.C=C(CN1CCSCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(Cl)cc2s1)[C@@H](C)CC
• InChI: InChI=1S/C30H42ClN3O3S2.C29H40ClN3O3S2.C28H39ClN4O3S2.C28H38ClN3O3S2/c1-5-7-24(35)16-22(17-29-32-26-9-8-23(31)18-28(26)39-29)30(37)33-25(20(3)6-2)10-11-27(36)21(4)19-34-12-14-38-15-13-34;1-5-19(3)24(9-10-26(35)20(4)18-33-11-13-37-14-12-33)32-29(36)21(15-23(34)6-2)16-28-31-25-8-7-22(30)17-27(25)38-28;1-5-18(2)22(8-9-24(34)19(3)17-33-10-12-37-13-11-33)32-28(36)20(14-26(35)30-4)15-27-31-23-7-6-21(29)16-25(23)38-27;1-5-18(2)23(8-9-25(34)19(3)17-32-10-12-36-13-11-32)31-28(35)21(14-20(4)33)15-27-30-24-7-6-22(29)16-26(24)37-27/h8-9,18,20,22,25H,4-7,10-17,19H2,1-3H3,(H,33,37);7-8,17,19,21,24H,4-6,9-16,18H2,1-3H3,(H,32,36);6-7,16,18,20,22H,3,5,8-15,17H2,1-2,4H3,(H,30,35)(H,32,36);6-7,16,18,21,23H,3,5,8-15,17H2,1-2,4H3,(H,31,35)/t20-,22-,25+;19-,21-,24+;18-,20-,22+;18-,21-,23+/m0000/s1
• InChIKey: MDIOLQKUTWSPOP-XXWOSYMFSA-N
• XLogP: 22.62
• TPSA: 329.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 59
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2313.96
LogP ≤ 5	22.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]butanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxopentanamide?

The IUPAC name of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]butanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxopentanamide (CID 159533881) is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]butanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxopentanamide.

What is the SMILES notation for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]butanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxopentanamide?

The canonical SMILES for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]butanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxopentanamide is C=C(CN1CCSCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(Cl)cc2s1)[C@@H](C)CC.C=C(CN1CCSCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(Cl)cc2s1)[C@@H](C)CC.C=C(CN1CCSCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(Cl)cc2s1)[C@@H](C)CC.C=C(CN1CCSCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(Cl)cc2s1)[C@@H](C)CC.

What is the InChIKey of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]butanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxopentanamide?

The InChIKey is MDIOLQKUTWSPOP-XXWOSYMFSA-N. The full InChI is InChI=1S/C30H42ClN3O3S2.C29H40ClN3O3S2.C28H39ClN4O3S2.C28H38ClN3O3S2/c1-5-7-24(35)16-22(17-29-32-26-9-8-23(31)18-28(26)39-29)30(37)33-25(20(3)6-2)10-11-27(36)21(4)19-34-12-14-38-15-13-34;1-5-19(3)24(9-10-26(35)20(4)18-33-11-13-37-14-12-33)32-29(36)21(15-23(34)6-2)16-28-31-25-8-7-22(30)17-27(25)38-28;1-5-18(2)22(8-9-24(34)19(3)17-33-10-12-37-13-11-33)32-28(36)20(14-26(35)30-4)15-27-31-23-7-6-21(29)16-25(23)38-27;1-5-18(2)23(8-9-25(34)19(3)17-32-10-12-36-13-11-32)31-28(35)21(14-20(4)33)15-27-30-24-7-6-22(29)16-26(24)37-27/h8-9,18,20,22,25H,4-7,10-17,19H2,1-3H3,(H,33,37);7-8,17,19,21,24H,4-6,9-16,18H2,1-3H3,(H,32,36);6-7,16,18,20,22H,3,5,8-15,17H2,1-2,4H3,(H,30,35)(H,32,36);6-7,16,18,21,23H,3,5,8-15,17H2,1-2,4H3,(H,31,35)/t20-,22-,25+;19-,21-,24+;18-,20-,22+;18-,21-,23+/m0000/s1.

What are the key properties of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]butanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxopentanamide?

(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]butanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxopentanamide has a molecular weight of 2313.96 g/mol, XLogP of 22.62, 59 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]butanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxopentanamide is sourced from PubChem (CID 159533881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).