N-[(5Z)-5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide

C20H15ClN2O3S — CID 137131183

IUPACN-[(5Z)-5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
SMILESC=CCOc1ccc(/C=C2\S/C(=N/C(=O)c3ccccc3)NC2=O)cc1Cl
InChIInChI=1S/C20H15ClN2O3S/c1-2-10-26-16-9-8-13(11-15(16)21)12-17-19(25)23-20(27-17)22-18(24)14-6-4-3-5-7-14/h2-9,11-12H,1,10H2,(H,22,23,24,25)/b17-12-
InChIKeySGBVHWMUDQRDEK-ATVHPVEESA-N
MW398.87 g/mol
LogP4.31
Rot. Bonds5

About N-[(5Z)-5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide

N-[(5Z)-5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide (PubChem CID 137131183) has the molecular formula C20H15ClN2O3S and a molecular weight of 398.87 g/mol. Its IUPAC name is N-[(5Z)-5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide.

Molecular Properties

Compound NameN-[(5Z)-5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
PubChem CID137131183
Molecular FormulaC20H15ClN2O3S
Molecular Weight398.87 g/mol
Exact Mass398.05
IUPAC NameN-[(5Z)-5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
SMILESC=CCOc1ccc(/C=C2\S/C(=N/C(=O)c3ccccc3)NC2=O)cc1Cl
InChIInChI=1S/C20H15ClN2O3S/c1-2-10-26-16-9-8-13(11-15(16)21)12-17-19(25)23-20(27-17)22-18(24)14-6-4-3-5-7-14/h2-9,11-12H,1,10H2,(H,22,23,24,25)/b17-12-
InChIKeySGBVHWMUDQRDEK-ATVHPVEESA-N
XLogP4.31
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137126774
N-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137124440
N-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137131129
N-[(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137124558
N-[(5Z)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137126720
N-[(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137124454
ethyl 2-[4-[(Z)-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 137131088
N-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137131131
N-[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 135447997
(5Z)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137074800
4-chloro-N-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137131145
(5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 135422689

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?
The IUPAC name of N-[(5Z)-5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide (CID 137131183) is N-[(5Z)-5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide.
What is the SMILES notation for N-[(5Z)-5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?
The canonical SMILES for N-[(5Z)-5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide is C=CCOc1ccc(/C=C2\S/C(=N/C(=O)c3ccccc3)NC2=O)cc1Cl.
What is the InChIKey of N-[(5Z)-5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?
The InChIKey is SGBVHWMUDQRDEK-ATVHPVEESA-N. The full InChI is InChI=1S/C20H15ClN2O3S/c1-2-10-26-16-9-8-13(11-15(16)21)12-17-19(25)23-20(27-17)22-18(24)14-6-4-3-5-7-14/h2-9,11-12H,1,10H2,(H,22,23,24,25)/b17-12-.
What are the key properties of N-[(5Z)-5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?
N-[(5Z)-5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide has a molecular weight of 398.87 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide is sourced from PubChem (CID 137131183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).