2-[4-[[(5Z)-5-[[2-butyl-5-chloro-3-[[4-(2-cyanophenyl)phenyl]methyl]imidazol-4-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid

C33H28ClN5O3S — CID 135541039

IUPAC2-[4-[[(5Z)-5-[[2-butyl-5-chloro-3-[[4-(2-cyanophenyl)phenyl]methyl]imidazol-4-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
SMILESCCCCc1nc(Cl)c(/C=C2\S/C(=N/c3ccc(CC(=O)O)cc3)NC2=O)n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C33H28ClN5O3S/c1-2-3-8-29-37-31(34)27(39(29)20-22-9-13-23(14-10-22)26-7-5-4-6-24(26)19-35)18-28-32(42)38-33(43-28)36-25-15-11-21(12-16-25)17-30(40)41/h4-7,9-16,18H,2-3,8,17,20H2,1H3,(H,40,41)(H,36,38,42)/b28-18-
InChIKeyOTZAZBUYJVBQGS-VEILYXNESA-N
MW610.14 g/mol
LogP6.98
Rot. Bonds10

About 2-[4-[[(5Z)-5-[[2-butyl-5-chloro-3-[[4-(2-cyanophenyl)phenyl]methyl]imidazol-4-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid

2-[4-[[(5Z)-5-[[2-butyl-5-chloro-3-[[4-(2-cyanophenyl)phenyl]methyl]imidazol-4-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid (PubChem CID 135541039) has the molecular formula C33H28ClN5O3S and a molecular weight of 610.14 g/mol. Its IUPAC name is 2-[4-[[(5Z)-5-[[2-butyl-5-chloro-3-[[4-(2-cyanophenyl)phenyl]methyl]imidazol-4-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(5Z)-5-[[2-butyl-5-chloro-3-[[4-(2-cyanophenyl)phenyl]methyl]imidazol-4-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
PubChem CID135541039
Molecular FormulaC33H28ClN5O3S
Molecular Weight610.14 g/mol
Exact Mass609.16
IUPAC Name2-[4-[[(5Z)-5-[[2-butyl-5-chloro-3-[[4-(2-cyanophenyl)phenyl]methyl]imidazol-4-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
SMILESCCCCc1nc(Cl)c(/C=C2\S/C(=N/c3ccc(CC(=O)O)cc3)NC2=O)n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C33H28ClN5O3S/c1-2-3-8-29-37-31(34)27(39(29)20-22-9-13-23(14-10-22)26-7-5-4-6-24(26)19-35)18-28-32(42)38-33(43-28)36-25-15-11-21(12-16-25)17-30(40)41/h4-7,9-16,18H,2-3,8,17,20H2,1H3,(H,40,41)(H,36,38,42)/b28-18-
InChIKeyOTZAZBUYJVBQGS-VEILYXNESA-N
XLogP6.98
TPSA120.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.14
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[(5Z)-5-[[4-(2-cyanophenyl)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 135541041
2-[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]-N,N-diphenylacetamide
CID 10099966
2-[4-[(5-bromo-2-butyl-4-ethyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzonitrile
CID 57460095
2-[4-[(2-butyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl)methyl]phenyl]benzonitrile
CID 67940303
2-[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]acetic acid
CID 11743965
2-[4-[(2-butyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)methyl]phenyl]benzonitrile
CID 10385241
2-[4-[(5-bromo-2-butyl-6-ethyl-4-oxopyrimidin-1-yl)methyl]phenyl]benzonitrile
CID 90836826
2-[4-[(2-butyl-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]phenyl]benzonitrile
CID 67940236
2-[4-[[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]phenyl]benzonitrile
CID 10348085
2-[4-[[(5E)-4-oxo-5-[(4-pyrrol-1-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 135541045
2-[4-[(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]phenyl]benzonitrile
CID 10066359
2-[4-[(2-butyl-6-nitrobenzimidazol-1-yl)methyl]phenyl]benzonitrile
CID 10476679

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(5Z)-5-[[2-butyl-5-chloro-3-[[4-(2-cyanophenyl)phenyl]methyl]imidazol-4-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(5Z)-5-[[2-butyl-5-chloro-3-[[4-(2-cyanophenyl)phenyl]methyl]imidazol-4-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid (CID 135541039) is 2-[4-[[(5Z)-5-[[2-butyl-5-chloro-3-[[4-(2-cyanophenyl)phenyl]methyl]imidazol-4-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(5Z)-5-[[2-butyl-5-chloro-3-[[4-(2-cyanophenyl)phenyl]methyl]imidazol-4-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(5Z)-5-[[2-butyl-5-chloro-3-[[4-(2-cyanophenyl)phenyl]methyl]imidazol-4-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid is CCCCc1nc(Cl)c(/C=C2\S/C(=N/c3ccc(CC(=O)O)cc3)NC2=O)n1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[[(5Z)-5-[[2-butyl-5-chloro-3-[[4-(2-cyanophenyl)phenyl]methyl]imidazol-4-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid?
The InChIKey is OTZAZBUYJVBQGS-VEILYXNESA-N. The full InChI is InChI=1S/C33H28ClN5O3S/c1-2-3-8-29-37-31(34)27(39(29)20-22-9-13-23(14-10-22)26-7-5-4-6-24(26)19-35)18-28-32(42)38-33(43-28)36-25-15-11-21(12-16-25)17-30(40)41/h4-7,9-16,18H,2-3,8,17,20H2,1H3,(H,40,41)(H,36,38,42)/b28-18-.
What are the key properties of 2-[4-[[(5Z)-5-[[2-butyl-5-chloro-3-[[4-(2-cyanophenyl)phenyl]methyl]imidazol-4-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid?
2-[4-[[(5Z)-5-[[2-butyl-5-chloro-3-[[4-(2-cyanophenyl)phenyl]methyl]imidazol-4-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid has a molecular weight of 610.14 g/mol, XLogP of 6.98, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(5Z)-5-[[2-butyl-5-chloro-3-[[4-(2-cyanophenyl)phenyl]methyl]imidazol-4-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid is sourced from PubChem (CID 135541039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).