N-butyl-2-[(5Z)-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C21H27N3O3S — CID 126219174

IUPACN-butyl-2-[(5Z)-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCCCCNC(=O)CN1C(=O)S/C(=C\c2ccc(N3CCCC3)c(C)c2)C1=O
InChIInChI=1S/C21H27N3O3S/c1-3-4-9-22-19(25)14-24-20(26)18(28-21(24)27)13-16-7-8-17(15(2)12-16)23-10-5-6-11-23/h7-8,12-13H,3-6,9-11,14H2,1-2H3,(H,22,25)/b18-13-
InChIKeyRVJDWUPFMUMQGZ-AQTBWJFISA-N
MW401.53 g/mol
LogP3.55
Rot. Bonds7

About N-butyl-2-[(5Z)-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-butyl-2-[(5Z)-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126219174) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is N-butyl-2-[(5Z)-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[(5Z)-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID126219174
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC NameN-butyl-2-[(5Z)-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCCCCNC(=O)CN1C(=O)S/C(=C\c2ccc(N3CCCC3)c(C)c2)C1=O
InChIInChI=1S/C21H27N3O3S/c1-3-4-9-22-19(25)14-24-20(26)18(28-21(24)27)13-16-7-8-17(15(2)12-16)23-10-5-6-11-23/h7-8,12-13H,3-6,9-11,14H2,1-2H3,(H,22,25)/b18-13-
InChIKeyRVJDWUPFMUMQGZ-AQTBWJFISA-N
XLogP3.55
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126215676
(5E)-3-[(4-bromophenyl)methyl]-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18773412
N-(2-chlorophenyl)-2-[(5E)-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126226955
3-[(5E)-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 126103721
2-[(5Z)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 126206964
N-(4-ethoxyphenyl)-2-[(5Z)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126081218
N-butyl-2-[(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126218042
N-(2-chlorophenyl)-2-[(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126234762
(5E)-3-ethyl-2-(4-methylphenyl)imino-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 8555041
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pentanamide
CID 8839891
propan-2-yl 2-[(5E)-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126104750
(5E)-3-[(4-chlorophenyl)methyl]-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126246317

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(5Z)-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-butyl-2-[(5Z)-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126219174) is N-butyl-2-[(5Z)-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-butyl-2-[(5Z)-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-butyl-2-[(5Z)-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCCCNC(=O)CN1C(=O)S/C(=C\c2ccc(N3CCCC3)c(C)c2)C1=O.
What is the InChIKey of N-butyl-2-[(5Z)-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is RVJDWUPFMUMQGZ-AQTBWJFISA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-3-4-9-22-19(25)14-24-20(26)18(28-21(24)27)13-16-7-8-17(15(2)12-16)23-10-5-6-11-23/h7-8,12-13H,3-6,9-11,14H2,1-2H3,(H,22,25)/b18-13-.
What are the key properties of N-butyl-2-[(5Z)-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-butyl-2-[(5Z)-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 401.53 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(5Z)-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126219174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).