5-[(1-methyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one

C23H27N3O3S2 — CID 3443410

IUPAC5-[(1-methyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCN1C(=O)C(=Cc2c(N3CCOCC3)c3ccccc3n(C)c2=O)SC1=S
InChIInChI=1S/C23H27N3O3S2/c1-3-4-7-10-26-22(28)19(31-23(26)30)15-17-20(25-11-13-29-14-12-25)16-8-5-6-9-18(16)24(2)21(17)27/h5-6,8-9,15H,3-4,7,10-14H2,1-2H3
InChIKeyAAQLXTWOZWDDQH-UHFFFAOYSA-N
MW457.62 g/mol
LogP3.77
Rot. Bonds6

About 5-[(1-methyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(1-methyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3443410) has the molecular formula C23H27N3O3S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 5-[(1-methyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(1-methyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3443410
Molecular FormulaC23H27N3O3S2
Molecular Weight457.62 g/mol
Exact Mass457.15
IUPAC Name5-[(1-methyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCN1C(=O)C(=Cc2c(N3CCOCC3)c3ccccc3n(C)c2=O)SC1=S
InChIInChI=1S/C23H27N3O3S2/c1-3-4-7-10-26-22(28)19(31-23(26)30)15-17-20(25-11-13-29-14-12-25)16-8-5-6-9-18(16)24(2)21(17)27/h5-6,8-9,15H,3-4,7,10-14H2,1-2H3
InChIKeyAAQLXTWOZWDDQH-UHFFFAOYSA-N
XLogP3.77
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-5-[(1-ethyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3532494
5-[(1-methyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3591738
3-(3-methoxypropyl)-5-[[1-methyl-4-(4-methylpiperazin-1-yl)-2-oxoquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5100504
5-[(1-methyl-2-oxo-4-pyrrolidin-1-ylquinolin-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3721091
1-[1-ethyl-2-oxo-3-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]piperidine-4-carboxamide
CID 3738089
1-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-methyl-2-oxoquinolin-4-yl]piperidine-4-carboxamide
CID 3846834
5-[(1-methyl-2-oxo-4-piperidin-1-ylquinolin-3-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3430273
5-[[4-(4-ethylpiperazin-1-yl)-1-methyl-2-oxoquinolin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3826881
ethyl 4-[1-methyl-2-oxo-3-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]piperazine-1-carboxylate
CID 3712375
(5Z)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19131294
5-[[4-(azepan-1-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3722452
3-benzyl-5-[(1-ethyl-2-oxo-4-pyrrolidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3266704

Frequently Asked Questions

What is the IUPAC name of 5-[(1-methyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(1-methyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3443410) is 5-[(1-methyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(1-methyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(1-methyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCN1C(=O)C(=Cc2c(N3CCOCC3)c3ccccc3n(C)c2=O)SC1=S.
What is the InChIKey of 5-[(1-methyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is AAQLXTWOZWDDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S2/c1-3-4-7-10-26-22(28)19(31-23(26)30)15-17-20(25-11-13-29-14-12-25)16-8-5-6-9-18(16)24(2)21(17)27/h5-6,8-9,15H,3-4,7,10-14H2,1-2H3.
What are the key properties of 5-[(1-methyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(1-methyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 457.62 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3443410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).