N-[5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-morpholin-4-ylpropanamide

C22H29N3O5S2 — CID 4710707

IUPACN-[5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-morpholin-4-ylpropanamide
SMILESCCCCOc1ccc(C=C2SC(=S)N(NC(=O)CCN3CCOCC3)C2=O)cc1OC
InChIInChI=1S/C22H29N3O5S2/c1-3-4-11-30-17-6-5-16(14-18(17)28-2)15-19-21(27)25(22(31)32-19)23-20(26)7-8-24-9-12-29-13-10-24/h5-6,14-15H,3-4,7-13H2,1-2H3,(H,23,26)
InChIKeyZQSSEEWVAWHPCK-UHFFFAOYSA-N
MW479.62 g/mol
LogP2.83
Rot. Bonds10

About N-[5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-morpholin-4-ylpropanamide

N-[5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-morpholin-4-ylpropanamide (PubChem CID 4710707) has the molecular formula C22H29N3O5S2 and a molecular weight of 479.62 g/mol. Its IUPAC name is N-[5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-morpholin-4-ylpropanamide.

Molecular Properties

Compound NameN-[5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-morpholin-4-ylpropanamide
PubChem CID4710707
Molecular FormulaC22H29N3O5S2
Molecular Weight479.62 g/mol
Exact Mass479.15
IUPAC NameN-[5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-morpholin-4-ylpropanamide
SMILESCCCCOc1ccc(C=C2SC(=S)N(NC(=O)CCN3CCOCC3)C2=O)cc1OC
InChIInChI=1S/C22H29N3O5S2/c1-3-4-11-30-17-6-5-16(14-18(17)28-2)15-19-21(27)25(22(31)32-19)23-20(26)7-8-24-9-12-29-13-10-24/h5-6,14-15H,3-4,7-13H2,1-2H3,(H,23,26)
InChIKeyZQSSEEWVAWHPCK-UHFFFAOYSA-N
XLogP2.83
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 19171842
N-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19171689
N-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]octanamide
CID 3096000
N-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 19176712
methyl 3-[(5Z)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19172698
N-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzamide
CID 19171843
N-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
CID 6136291
4-chloro-N-[(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200508
4-chloro-N-[(5E)-5-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200545
4-[(5Z)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 19199014
N-(3-morpholin-4-ylpropyl)-3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanamide
CID 4087571
N-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
CID 3119930

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-morpholin-4-ylpropanamide?
The IUPAC name of N-[5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-morpholin-4-ylpropanamide (CID 4710707) is N-[5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-morpholin-4-ylpropanamide.
What is the SMILES notation for N-[5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-morpholin-4-ylpropanamide?
The canonical SMILES for N-[5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-morpholin-4-ylpropanamide is CCCCOc1ccc(C=C2SC(=S)N(NC(=O)CCN3CCOCC3)C2=O)cc1OC.
What is the InChIKey of N-[5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-morpholin-4-ylpropanamide?
The InChIKey is ZQSSEEWVAWHPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S2/c1-3-4-11-30-17-6-5-16(14-18(17)28-2)15-19-21(27)25(22(31)32-19)23-20(26)7-8-24-9-12-29-13-10-24/h5-6,14-15H,3-4,7-13H2,1-2H3,(H,23,26).
What are the key properties of N-[5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-morpholin-4-ylpropanamide?
N-[5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-morpholin-4-ylpropanamide has a molecular weight of 479.62 g/mol, XLogP of 2.83, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-morpholin-4-ylpropanamide is sourced from PubChem (CID 4710707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).