N-[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide

C22H17BrN2O4S — CID 137131180

IUPACN-[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
SMILESC#CCOc1c(Br)cc(/C=C2\S/C(=N/C(=O)c3ccccc3)NC2=O)cc1OCC
InChIInChI=1S/C22H17BrN2O4S/c1-3-10-29-19-16(23)11-14(12-17(19)28-4-2)13-18-21(27)25-22(30-18)24-20(26)15-8-6-5-7-9-15/h1,5-9,11-13H,4,10H2,2H3,(H,24,25,26,27)/b18-13-
InChIKeyPZFVAHFUOQHHIL-AQTBWJFISA-N
MW485.36 g/mol
LogP4.26
Rot. Bonds6

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

N-[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide (PubChem CID 137131180) has the molecular formula C22H17BrN2O4S and a molecular weight of 485.36 g/mol. Its IUPAC name is N-[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide.

Molecular Properties

Compound NameN-[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
PubChem CID137131180
Molecular FormulaC22H17BrN2O4S
Molecular Weight485.36 g/mol
Exact Mass484.01
IUPAC NameN-[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
SMILESC#CCOc1c(Br)cc(/C=C2\S/C(=N/C(=O)c3ccccc3)NC2=O)cc1OCC
InChIInChI=1S/C22H17BrN2O4S/c1-3-10-29-19-16(23)11-14(12-17(19)28-4-2)13-18-21(27)25-22(30-18)24-20(26)15-8-6-5-7-9-15/h1,5-9,11-13H,4,10H2,2H3,(H,24,25,26,27)/b18-13-
InChIKeyPZFVAHFUOQHHIL-AQTBWJFISA-N
XLogP4.26
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.36
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137139062
N-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137124440
N-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137126774
N-[(5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137124589
N-[(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137130856
5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135478484
3-[[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 136728288
N-[(5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide
CID 137124358
N-[(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137124454
5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one
CID 135514816
N-[(5Z)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137126720
(5E)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135781826

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?
The IUPAC name of N-[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide (CID 137131180) is N-[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide.
What is the SMILES notation for N-[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?
The canonical SMILES for N-[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide is C#CCOc1c(Br)cc(/C=C2\S/C(=N/C(=O)c3ccccc3)NC2=O)cc1OCC.
What is the InChIKey of N-[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?
The InChIKey is PZFVAHFUOQHHIL-AQTBWJFISA-N. The full InChI is InChI=1S/C22H17BrN2O4S/c1-3-10-29-19-16(23)11-14(12-17(19)28-4-2)13-18-21(27)25-22(30-18)24-20(26)15-8-6-5-7-9-15/h1,5-9,11-13H,4,10H2,2H3,(H,24,25,26,27)/b18-13-.
What are the key properties of N-[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?
N-[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide has a molecular weight of 485.36 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide is sourced from PubChem (CID 137131180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).