4-chloro-N-[(5E)-4-oxo-5-[(2-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C20H11ClN2O4S2 — CID 126354416

IUPAC4-chloro-N-[(5E)-4-oxo-5-[(2-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESO=C(NN1C(=O)/C(=C\c2cc3ccccc3oc2=O)SC1=S)c1ccc(Cl)cc1
InChIInChI=1S/C20H11ClN2O4S2/c21-14-7-5-11(6-8-14)17(24)22-23-18(25)16(29-20(23)28)10-13-9-12-3-1-2-4-15(12)27-19(13)26/h1-10H,(H,22,24)/b16-10+
InChIKeyOZZKJDGPBSLSDZ-MHWRWJLKSA-N
MW442.91 g/mol
LogP3.99
Rot. Bonds3

About 4-chloro-N-[(5E)-4-oxo-5-[(2-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

4-chloro-N-[(5E)-4-oxo-5-[(2-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 126354416) has the molecular formula C20H11ClN2O4S2 and a molecular weight of 442.91 g/mol. Its IUPAC name is 4-chloro-N-[(5E)-4-oxo-5-[(2-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(5E)-4-oxo-5-[(2-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
PubChem CID126354416
Molecular FormulaC20H11ClN2O4S2
Molecular Weight442.91 g/mol
Exact Mass441.98
IUPAC Name4-chloro-N-[(5E)-4-oxo-5-[(2-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESO=C(NN1C(=O)/C(=C\c2cc3ccccc3oc2=O)SC1=S)c1ccc(Cl)cc1
InChIInChI=1S/C20H11ClN2O4S2/c21-14-7-5-11(6-8-14)17(24)22-23-18(25)16(29-20(23)28)10-13-9-12-3-1-2-4-15(12)27-19(13)26/h1-10H,(H,22,24)/b16-10+
InChIKeyOZZKJDGPBSLSDZ-MHWRWJLKSA-N
XLogP3.99
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.91
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19164984
4-chloro-N-[(5E)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200495
3-chloro-N-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200311
4-bromo-N-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1369027
4-chloro-N-[(5E)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200652
N-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 1359029
4-chloro-N-[(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126349388
N-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6162129
4-chloro-N-[(5Z)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126334692
4-chloro-N-[5-[(1-methylbenzimidazol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 4762667
4-chloro-N-[(5Z)-5-[(1-ethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126347843
3-[5-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-chlorobenzoate
CID 2716186

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(5E)-4-oxo-5-[(2-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of 4-chloro-N-[(5E)-4-oxo-5-[(2-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 126354416) is 4-chloro-N-[(5E)-4-oxo-5-[(2-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(5E)-4-oxo-5-[(2-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(5E)-4-oxo-5-[(2-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is O=C(NN1C(=O)/C(=C\c2cc3ccccc3oc2=O)SC1=S)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(5E)-4-oxo-5-[(2-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is OZZKJDGPBSLSDZ-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H11ClN2O4S2/c21-14-7-5-11(6-8-14)17(24)22-23-18(25)16(29-20(23)28)10-13-9-12-3-1-2-4-15(12)27-19(13)26/h1-10H,(H,22,24)/b16-10+.
What are the key properties of 4-chloro-N-[(5E)-4-oxo-5-[(2-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
4-chloro-N-[(5E)-4-oxo-5-[(2-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 442.91 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(5E)-4-oxo-5-[(2-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 126354416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).