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

C21H13ClN2O4S2 — CID 126380290

IUPAC2-chloro-4-methyl-N-[(5Z)-4-oxo-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESCc1ccc(C(=O)NN2C(=O)/C(=C/c3coc4ccccc4c3=O)SC2=S)c(Cl)c1
InChIInChI=1S/C21H13ClN2O4S2/c1-11-6-7-13(15(22)8-11)19(26)23-24-20(27)17(30-21(24)29)9-12-10-28-16-5-3-2-4-14(16)18(12)25/h2-10H,1H3,(H,23,26)/b17-9-
InChIKeyOCGLDZWPFYNRII-MFOYZWKCSA-N
MW456.93 g/mol
LogP4.30
Rot. Bonds3

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

2-chloro-4-methyl-N-[(5Z)-4-oxo-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 126380290) has the molecular formula C21H13ClN2O4S2 and a molecular weight of 456.93 g/mol. Its IUPAC name is 2-chloro-4-methyl-N-[(5Z)-4-oxo-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound Name2-chloro-4-methyl-N-[(5Z)-4-oxo-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
PubChem CID126380290
Molecular FormulaC21H13ClN2O4S2
Molecular Weight456.93 g/mol
Exact Mass456.00
IUPAC Name2-chloro-4-methyl-N-[(5Z)-4-oxo-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESCc1ccc(C(=O)NN2C(=O)/C(=C/c3coc4ccccc4c3=O)SC2=S)c(Cl)c1
InChIInChI=1S/C21H13ClN2O4S2/c1-11-6-7-13(15(22)8-11)19(26)23-24-20(27)17(30-21(24)29)9-12-10-28-16-5-3-2-4-14(16)18(12)25/h2-10H,1H3,(H,23,26)/b17-9-
InChIKeyOCGLDZWPFYNRII-MFOYZWKCSA-N
XLogP4.30
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-chloro-N-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 126151621
2-chloro-4-methyl-N-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126336791
2-chloro-N-[(5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 126168324
2-chloro-N-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 126169029
N-[(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide
CID 126147363
2-chloro-N-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 126166213
2-chloro-N-[(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 126151657
N-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide
CID 126155959
2-chloro-N-[(5E)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 126150448
N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,4-dichlorobenzamide
CID 6201025
2-chloro-N-[(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 126150726
ethyl 2-[2,6-dichloro-4-[(Z)-[3-[(2-chloro-4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126151431

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-N-[(5Z)-4-oxo-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of 2-chloro-4-methyl-N-[(5Z)-4-oxo-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 126380290) is 2-chloro-4-methyl-N-[(5Z)-4-oxo-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for 2-chloro-4-methyl-N-[(5Z)-4-oxo-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for 2-chloro-4-methyl-N-[(5Z)-4-oxo-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is Cc1ccc(C(=O)NN2C(=O)/C(=C/c3coc4ccccc4c3=O)SC2=S)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methyl-N-[(5Z)-4-oxo-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is OCGLDZWPFYNRII-MFOYZWKCSA-N. The full InChI is InChI=1S/C21H13ClN2O4S2/c1-11-6-7-13(15(22)8-11)19(26)23-24-20(27)17(30-21(24)29)9-12-10-28-16-5-3-2-4-14(16)18(12)25/h2-10H,1H3,(H,23,26)/b17-9-.
What are the key properties of 2-chloro-4-methyl-N-[(5Z)-4-oxo-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
2-chloro-4-methyl-N-[(5Z)-4-oxo-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 456.93 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-N-[(5Z)-4-oxo-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 126380290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).