(5Z)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

C20H25ClN2O2S — CID 99886582

About (5Z)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

(5Z)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (PubChem CID 99886582) has the molecular formula C20H25ClN2O2S and a molecular weight of 392.95 g/mol. Its IUPAC name is (5Z)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
• PubChem CID: 99886582
• Molecular Formula: C20H25ClN2O2S
• Molecular Weight: 392.95 g/mol
• Exact Mass: 392.13
• IUPAC Name: (5Z)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
• SMILES: CC(C)N1C(=O)S/C(=C\c2cc3c(cc2Cl)N(C)C(C)(C)C[C@@H]3C)C1=O
• InChI: InChI=1S/C20H25ClN2O2S/c1-11(2)23-18(24)17(26-19(23)25)8-13-7-14-12(3)10-20(4,5)22(6)16(14)9-15(13)21/h7-9,11-12H,10H2,1-6H3/b17-8-/t12-/m0/s1
• InChIKey: KHMVSHKKRYDONH-OYZNXWOWSA-N
• XLogP: 5.51
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.95
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (CID 99886582) is (5Z)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is CC(C)N1C(=O)S/C(=C\c2cc3c(cc2Cl)N(C)C(C)(C)C[C@@H]3C)C1=O.

What is the InChIKey of (5Z)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?

The InChIKey is KHMVSHKKRYDONH-OYZNXWOWSA-N. The full InChI is InChI=1S/C20H25ClN2O2S/c1-11(2)23-18(24)17(26-19(23)25)8-13-7-14-12(3)10-20(4,5)22(6)16(14)9-15(13)21/h7-9,11-12H,10H2,1-6H3/b17-8-/t12-/m0/s1.

What are the key properties of (5Z)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione has a molecular weight of 392.95 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 99886582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).