methyl 2-[(5E)-2,4-dioxo-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetate

C21H26N2O4S — CID 99885997

IUPACmethyl 2-[(5E)-2,4-dioxo-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)S/C(=C/c2cc3c(cc2C)N(C)C(C)(C)C[C@@H]3C)C1=O
InChIInChI=1S/C21H26N2O4S/c1-12-7-16-15(13(2)10-21(3,4)22(16)5)8-14(12)9-17-19(25)23(20(26)28-17)11-18(24)27-6/h7-9,13H,10-11H2,1-6H3/b17-9+/t13-/m0/s1
InChIKeyASJAQGONFPEEBS-YRUBURHZSA-N
MW402.52 g/mol
LogP3.93
Rot. Bonds3

About methyl 2-[(5E)-2,4-dioxo-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetate

methyl 2-[(5E)-2,4-dioxo-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetate (PubChem CID 99885997) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is methyl 2-[(5E)-2,4-dioxo-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5E)-2,4-dioxo-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetate
PubChem CID99885997
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Namemethyl 2-[(5E)-2,4-dioxo-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)S/C(=C/c2cc3c(cc2C)N(C)C(C)(C)C[C@@H]3C)C1=O
InChIInChI=1S/C21H26N2O4S/c1-12-7-16-15(13(2)10-21(3,4)22(16)5)8-14(12)9-17-19(25)23(20(26)28-17)11-18(24)27-6/h7-9,13H,10-11H2,1-6H3/b17-9+/t13-/m0/s1
InChIKeyASJAQGONFPEEBS-YRUBURHZSA-N
XLogP3.93
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze methyl 2-[(5E)-2,4-dioxo-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetate with MolForge

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Related Compounds

(5Z)-3-ethyl-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 132654053
ethyl 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 50858230
2-[(5Z)-5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 132679725
2-[(5E)-5-[(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 50859432
propan-2-yl 2-[(5E)-2,4-dioxo-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 132665042
2-[(5Z)-5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 132679727
2-[(5E)-2,4-dioxo-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 50862769
(5Z)-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
CID 132674318
(5Z)-3-ethyl-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 132670049
(5E)-3-benzyl-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50860029
N-(4-bromophenyl)-2-[(5Z)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 99886574
(5E)-5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 50859195

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5E)-2,4-dioxo-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(5E)-2,4-dioxo-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetate (CID 99885997) is methyl 2-[(5E)-2,4-dioxo-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(5E)-2,4-dioxo-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(5E)-2,4-dioxo-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetate is COC(=O)CN1C(=O)S/C(=C/c2cc3c(cc2C)N(C)C(C)(C)C[C@@H]3C)C1=O.
What is the InChIKey of methyl 2-[(5E)-2,4-dioxo-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetate?
The InChIKey is ASJAQGONFPEEBS-YRUBURHZSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-12-7-16-15(13(2)10-21(3,4)22(16)5)8-14(12)9-17-19(25)23(20(26)28-17)11-18(24)27-6/h7-9,13H,10-11H2,1-6H3/b17-9+/t13-/m0/s1.
What are the key properties of methyl 2-[(5E)-2,4-dioxo-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetate?
methyl 2-[(5E)-2,4-dioxo-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetate has a molecular weight of 402.52 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5E)-2,4-dioxo-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 99885997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).