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

C17H10BrNO2S2 — CID 6207642

IUPAC4-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
SMILESO=Cc1ccc(/C=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C17H10BrNO2S2/c18-13-5-7-14(8-6-13)19-16(21)15(23-17(19)22)9-11-1-3-12(10-20)4-2-11/h1-10H/b15-9-
InChIKeyZDMIXNLJBUCHGT-DHDCSXOGSA-N
MW404.31 g/mol
LogP4.67
Rot. Bonds3

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

4-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde (PubChem CID 6207642) has the molecular formula C17H10BrNO2S2 and a molecular weight of 404.31 g/mol. Its IUPAC name is 4-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde.

Molecular Properties

Compound Name4-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
PubChem CID6207642
Molecular FormulaC17H10BrNO2S2
Molecular Weight404.31 g/mol
Exact Mass402.93
IUPAC Name4-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
SMILESO=Cc1ccc(/C=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C17H10BrNO2S2/c18-13-5-7-14(8-6-13)19-16(21)15(23-17(19)22)9-11-1-3-12(10-20)4-2-11/h1-10H/b15-9-
InChIKeyZDMIXNLJBUCHGT-DHDCSXOGSA-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

5-[(4-bromophenyl)methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2906432
(5Z)-3-(4-bromophenyl)-5-[(4-iodophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126358323
4-[[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 4763232
(5Z)-3-(4-bromophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2191289
5-[(4-bromophenyl)methylidene]-3-[4-(diethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3110971
(5E)-3-(4-bromophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345389
4-[[3-(4-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 4763244
3-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2838529
(5Z)-3-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377265
2-[4-[(E)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411249
3-(4-bromophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3095842
4-[[3-(2-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 4763257

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde?
The IUPAC name of 4-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde (CID 6207642) is 4-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde.
What is the SMILES notation for 4-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde?
The canonical SMILES for 4-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde is O=Cc1ccc(/C=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)cc1.
What is the InChIKey of 4-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde?
The InChIKey is ZDMIXNLJBUCHGT-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H10BrNO2S2/c18-13-5-7-14(8-6-13)19-16(21)15(23-17(19)22)9-11-1-3-12(10-20)4-2-11/h1-10H/b15-9-.
What are the key properties of 4-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde?
4-[(Z)-[3-(4-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-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde is sourced from PubChem (CID 6207642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).