4-[[3-(2-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde

C17H10BrNO2S2 — CID 4763257

IUPAC4-[[3-(2-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
SMILESO=Cc1ccc(C=C2SC(=S)N(c3ccccc3Br)C2=O)cc1
InChIInChI=1S/C17H10BrNO2S2/c18-13-3-1-2-4-14(13)19-16(21)15(23-17(19)22)9-11-5-7-12(10-20)8-6-11/h1-10H
InChIKeyDTCUCOHEJVJSJY-UHFFFAOYSA-N
MW404.31 g/mol
LogP4.67
Rot. Bonds3

About 4-[[3-(2-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde

4-[[3-(2-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde (PubChem CID 4763257) has the molecular formula C17H10BrNO2S2 and a molecular weight of 404.31 g/mol. Its IUPAC name is 4-[[3-(2-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde.

Molecular Properties

Compound Name4-[[3-(2-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
PubChem CID4763257
Molecular FormulaC17H10BrNO2S2
Molecular Weight404.31 g/mol
Exact Mass402.93
IUPAC Name4-[[3-(2-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
SMILESO=Cc1ccc(C=C2SC(=S)N(c3ccccc3Br)C2=O)cc1
InChIInChI=1S/C17H10BrNO2S2/c18-13-3-1-2-4-14(13)19-16(21)15(23-17(19)22)9-11-5-7-12(10-20)8-6-11/h1-10H
InChIKeyDTCUCOHEJVJSJY-UHFFFAOYSA-N
XLogP4.67
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 6207642
5-benzylidene-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514260
4-[[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 4763232
(5Z)-5-benzylidene-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122714055
3-(2-ethylphenyl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514969
(5Z)-5-[(3-bromophenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528349
(5Z)-5-benzylidene-3-(2-bromophenyl)-4-sulfanylidene-1,3-thiazolidin-2-one
CID 7559652
4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde
CID 1200985
(5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345373
3-(2-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2856410
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2296493
4-[[3-(3-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 4763241

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde?
The IUPAC name of 4-[[3-(2-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde (CID 4763257) is 4-[[3-(2-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde.
What is the SMILES notation for 4-[[3-(2-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde?
The canonical SMILES for 4-[[3-(2-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde is O=Cc1ccc(C=C2SC(=S)N(c3ccccc3Br)C2=O)cc1.
What is the InChIKey of 4-[[3-(2-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde?
The InChIKey is DTCUCOHEJVJSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrNO2S2/c18-13-3-1-2-4-14(13)19-16(21)15(23-17(19)22)9-11-5-7-12(10-20)8-6-11/h1-10H.
What are the key properties of 4-[[3-(2-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde?
4-[[3-(2-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde has a molecular weight of 404.31 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde is sourced from PubChem (CID 4763257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).