(5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[3-chloro-2-[(3R)-3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;propanal

C39H50Cl2N6O5S2 — CID 159066070

About (5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[3-chloro-2-[(3R)-3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;propanal

(5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[3-chloro-2-[(3R)-3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;propanal (PubChem CID 159066070) has the molecular formula C39H50Cl2N6O5S2 and a molecular weight of 817.91 g/mol. Its IUPAC name is (5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[3-chloro-2-[(3R)-3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;propanal.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[3-chloro-2-[(3R)-3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;propanal
• PubChem CID: 159066070
• Molecular Formula: C39H50Cl2N6O5S2
• Molecular Weight: 817.91 g/mol
• Exact Mass: 816.27
• IUPAC Name: (5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[3-chloro-2-[(3R)-3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;propanal
• SMILES: CCC=O.CCCN(CCC)[C@@H]1CCCN(c2c(Cl)cccc2/C=C2\SC(=O)NC2=O)C1.N[C@@H]1CCCN(c2c(Cl)cccc2/C=C2\SC(=O)NC2=O)C1
• InChI: InChI=1S/C21H28ClN3O2S.C15H16ClN3O2S.C3H6O/c1-3-10-24(11-4-2)16-8-6-12-25(14-16)19-15(7-5-9-17(19)22)13-18-20(26)23-21(27)28-18;16-11-5-1-3-9(7-12-14(20)18-15(21)22-12)13(11)19-6-2-4-10(17)8-19;1-2-3-4/h5,7,9,13,16H,3-4,6,8,10-12,14H2,1-2H3,(H,23,26,27);1,3,5,7,10H,2,4,6,8,17H2,(H,18,20,21);3H,2H2,1H3/b18-13-;12-7-;/t16-;10-;/m11./s1
• InChIKey: JZBJPDYOBKLPRZ-YZQAXVITSA-N
• XLogP: 7.94
• TPSA: 145.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.91
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[3-chloro-2-[(3R)-3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;propanal?

The IUPAC name of (5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[3-chloro-2-[(3R)-3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;propanal (CID 159066070) is (5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[3-chloro-2-[(3R)-3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;propanal.

What is the SMILES notation for (5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[3-chloro-2-[(3R)-3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;propanal?

The canonical SMILES for (5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[3-chloro-2-[(3R)-3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;propanal is CCC=O.CCCN(CCC)[C@@H]1CCCN(c2c(Cl)cccc2/C=C2\SC(=O)NC2=O)C1.N[C@@H]1CCCN(c2c(Cl)cccc2/C=C2\SC(=O)NC2=O)C1.

What is the InChIKey of (5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[3-chloro-2-[(3R)-3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;propanal?

The InChIKey is JZBJPDYOBKLPRZ-YZQAXVITSA-N. The full InChI is InChI=1S/C21H28ClN3O2S.C15H16ClN3O2S.C3H6O/c1-3-10-24(11-4-2)16-8-6-12-25(14-16)19-15(7-5-9-17(19)22)13-18-20(26)23-21(27)28-18;16-11-5-1-3-9(7-12-14(20)18-15(21)22-12)13(11)19-6-2-4-10(17)8-19;1-2-3-4/h5,7,9,13,16H,3-4,6,8,10-12,14H2,1-2H3,(H,23,26,27);1,3,5,7,10H,2,4,6,8,17H2,(H,18,20,21);3H,2H2,1H3/b18-13-;12-7-;/t16-;10-;/m11./s1.

What are the key properties of (5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[3-chloro-2-[(3R)-3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;propanal?

(5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[3-chloro-2-[(3R)-3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;propanal has a molecular weight of 817.91 g/mol, XLogP of 7.94, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[3-chloro-2-[(3R)-3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;propanal is sourced from PubChem (CID 159066070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).