2-chloro-5-[[(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C22H15Cl2N2O5S- — CID 135697767

IUPAC2-chloro-5-[[(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESC#CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)[O-])c3)NC2=O)cc1OCC
InChIInChI=1S/C22H16Cl2N2O5S/c1-3-7-31-19-16(24)8-12(9-17(19)30-4-2)10-18-20(27)26-22(32-18)25-13-5-6-15(23)14(11-13)21(28)29/h1,5-6,8-11H,4,7H2,2H3,(H,28,29)(H,25,26,27)/p-1/b18-10-
InChIKeyRQHNFQFVYIZYKV-ZDLGFXPLSA-M
MW490.34 g/mol
LogP3.66
Rot. Bonds7

About 2-chloro-5-[[(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

2-chloro-5-[[(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 135697767) has the molecular formula C22H15Cl2N2O5S- and a molecular weight of 490.34 g/mol. Its IUPAC name is 2-chloro-5-[[(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Name2-chloro-5-[[(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID135697767
Molecular FormulaC22H15Cl2N2O5S-
Molecular Weight490.34 g/mol
Exact Mass489.01
IUPAC Name2-chloro-5-[[(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESC#CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)[O-])c3)NC2=O)cc1OCC
InChIInChI=1S/C22H16Cl2N2O5S/c1-3-7-31-19-16(24)8-12(9-17(19)30-4-2)10-18-20(27)26-22(32-18)25-13-5-6-15(23)14(11-13)21(28)29/h1,5-6,8-11H,4,7H2,2H3,(H,28,29)(H,25,26,27)/p-1/b18-10-
InChIKeyRQHNFQFVYIZYKV-ZDLGFXPLSA-M
XLogP3.66
TPSA100.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.34
LogP ≤ 53.66
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-chloro-5-[[(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate with MolForge

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Related Compounds

(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137071676
(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137080807
2-[2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137075028
(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137139062
(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137074297
2-[2-chloro-6-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137080134
(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135418610
(5E)-5-[(3-chloro-5-ethoxy-4-octoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137070842
(5E)-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137080200
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137080062
(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 137020367
(5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135781806

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of 2-chloro-5-[[(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 135697767) is 2-chloro-5-[[(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for 2-chloro-5-[[(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for 2-chloro-5-[[(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is C#CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)[O-])c3)NC2=O)cc1OCC.
What is the InChIKey of 2-chloro-5-[[(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is RQHNFQFVYIZYKV-ZDLGFXPLSA-M. The full InChI is InChI=1S/C22H16Cl2N2O5S/c1-3-7-31-19-16(24)8-12(9-17(19)30-4-2)10-18-20(27)26-22(32-18)25-13-5-6-15(23)14(11-13)21(28)29/h1,5-6,8-11H,4,7H2,2H3,(H,28,29)(H,25,26,27)/p-1/b18-10-.
What are the key properties of 2-chloro-5-[[(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
2-chloro-5-[[(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 490.34 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 135697767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).