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

C21H16ClN3O2S2 — CID 126347843

IUPAC4-chloro-N-[(5Z)-5-[(1-ethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESCCn1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)c2ccccc21
InChIInChI=1S/C21H16ClN3O2S2/c1-2-24-12-14(16-5-3-4-6-17(16)24)11-18-20(27)25(21(28)29-18)23-19(26)13-7-9-15(22)10-8-13/h3-12H,2H2,1H3,(H,23,26)/b18-11-
InChIKeyBTZQMYNWSAFWBD-WQRHYEAKSA-N
MW441.97 g/mol
LogP4.86
Rot. Bonds4

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

4-chloro-N-[(5Z)-5-[(1-ethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 126347843) has the molecular formula C21H16ClN3O2S2 and a molecular weight of 441.97 g/mol. Its IUPAC name is 4-chloro-N-[(5Z)-5-[(1-ethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(5Z)-5-[(1-ethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
PubChem CID126347843
Molecular FormulaC21H16ClN3O2S2
Molecular Weight441.97 g/mol
Exact Mass441.04
IUPAC Name4-chloro-N-[(5Z)-5-[(1-ethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESCCn1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)c2ccccc21
InChIInChI=1S/C21H16ClN3O2S2/c1-2-24-12-14(16-5-3-4-6-17(16)24)11-18-20(27)25(21(28)29-18)23-19(26)13-7-9-15(22)10-8-13/h3-12H,2H2,1H3,(H,23,26)/b18-11-
InChIKeyBTZQMYNWSAFWBD-WQRHYEAKSA-N
XLogP4.86
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.97
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126186657
N-[(5E)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 2009321
N-[(5E)-4-oxo-5-[(1-propan-2-ylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1498862
4-chloro-N-[(5E)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200652
4-methoxy-N-[5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 4201723
3-methyl-N-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 18880420
4-chloro-N-[5-[(1-methylbenzimidazol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 4762667
N-[(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
CID 126345092
(5E)-3-(4-chlorophenyl)-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126358509
4-bromo-N-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1369027
N-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126184532
4-chloro-N-[(5E)-4-oxo-5-[(2-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126354416

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(5Z)-5-[(1-ethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of 4-chloro-N-[(5Z)-5-[(1-ethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 126347843) is 4-chloro-N-[(5Z)-5-[(1-ethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(5Z)-5-[(1-ethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(5Z)-5-[(1-ethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is CCn1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)c2ccccc21.
What is the InChIKey of 4-chloro-N-[(5Z)-5-[(1-ethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is BTZQMYNWSAFWBD-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H16ClN3O2S2/c1-2-24-12-14(16-5-3-4-6-17(16)24)11-18-20(27)25(21(28)29-18)23-19(26)13-7-9-15(22)10-8-13/h3-12H,2H2,1H3,(H,23,26)/b18-11-.
What are the key properties of 4-chloro-N-[(5Z)-5-[(1-ethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
4-chloro-N-[(5Z)-5-[(1-ethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 441.97 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(5Z)-5-[(1-ethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 126347843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).