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

C17H10BrClN2O2S2 — CID 1369027

IUPAC4-bromo-N-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESO=C(NN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)c1ccc(Br)cc1
InChIInChI=1S/C17H10BrClN2O2S2/c18-12-7-5-10(6-8-12)15(22)20-21-16(23)14(25-17(21)24)9-11-3-1-2-4-13(11)19/h1-9H,(H,20,22)/b14-9-
InChIKeyBYYIQHWVIXRSQP-ZROIWOOFSA-N
MW453.77 g/mol
LogP4.65
Rot. Bonds3

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

4-bromo-N-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 1369027) has the molecular formula C17H10BrClN2O2S2 and a molecular weight of 453.77 g/mol. Its IUPAC name is 4-bromo-N-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
PubChem CID1369027
Molecular FormulaC17H10BrClN2O2S2
Molecular Weight453.77 g/mol
Exact Mass451.91
IUPAC Name4-bromo-N-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESO=C(NN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)c1ccc(Br)cc1
InChIInChI=1S/C17H10BrClN2O2S2/c18-12-7-5-10(6-8-12)15(22)20-21-16(23)14(25-17(21)24)9-11-3-1-2-4-13(11)19/h1-9H,(H,20,22)/b14-9-
InChIKeyBYYIQHWVIXRSQP-ZROIWOOFSA-N
XLogP4.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.77
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
CID 1397774
N-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzamide
CID 1367272
N-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 1359029
3-chloro-N-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200311
4-chloro-N-[(5E)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200652
2-[(E)-[3-[(3-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 19200304
4-fluoro-N-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1388508
4-[(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 4229633
4-bromo-N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 4054096
4-chloro-N-[(5Z)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126334692
3-chloro-N-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1388450
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-bromo-N-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of 4-bromo-N-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 1369027) is 4-bromo-N-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for 4-bromo-N-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is O=C(NN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is BYYIQHWVIXRSQP-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H10BrClN2O2S2/c18-12-7-5-10(6-8-12)15(22)20-21-16(23)14(25-17(21)24)9-11-3-1-2-4-13(11)19/h1-9H,(H,20,22)/b14-9-.
What are the key properties of 4-bromo-N-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
4-bromo-N-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 453.77 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 1369027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).