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

C18H13BrN2O2S2 — CID 126199256

IUPACN-[4-[(Z)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C2\SC(=S)N(c3cccc(Br)c3)C2=O)cc1
InChIInChI=1S/C18H13BrN2O2S2/c1-11(22)20-14-7-5-12(6-8-14)9-16-17(23)21(18(24)25-16)15-4-2-3-13(19)10-15/h2-10H,1H3,(H,20,22)/b16-9-
InChIKeyALAMUMVBVNPZMZ-SXGWCWSVSA-N
MW433.35 g/mol
LogP4.81
Rot. Bonds3

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

N-[4-[(Z)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide (PubChem CID 126199256) has the molecular formula C18H13BrN2O2S2 and a molecular weight of 433.35 g/mol. Its IUPAC name is N-[4-[(Z)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(Z)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
PubChem CID126199256
Molecular FormulaC18H13BrN2O2S2
Molecular Weight433.35 g/mol
Exact Mass431.96
IUPAC NameN-[4-[(Z)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C2\SC(=S)N(c3cccc(Br)c3)C2=O)cc1
InChIInChI=1S/C18H13BrN2O2S2/c1-11(22)20-14-7-5-12(6-8-14)9-16-17(23)21(18(24)25-16)15-4-2-3-13(19)10-15/h2-10H,1H3,(H,20,22)/b16-9-
InChIKeyALAMUMVBVNPZMZ-SXGWCWSVSA-N
XLogP4.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 54.81
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-[4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 34886353
(5E)-3-(3-bromophenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1376955
3-(3-bromophenyl)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2849501
N-[4-[(5E)-4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 34886517
2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126203490
(5E)-3-(3-bromophenyl)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126212704
(5Z)-3-(3-bromophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377159
(5Z)-3-(3-bromophenyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126213845
3-(3-bromophenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3747954
N-[4-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 18839057
methyl 4-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 1323739
N-[4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
CID 126182477

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[(Z)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide (CID 126199256) is N-[4-[(Z)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(Z)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(Z)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide is CC(=O)Nc1ccc(/C=C2\SC(=S)N(c3cccc(Br)c3)C2=O)cc1.
What is the InChIKey of N-[4-[(Z)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide?
The InChIKey is ALAMUMVBVNPZMZ-SXGWCWSVSA-N. The full InChI is InChI=1S/C18H13BrN2O2S2/c1-11(22)20-14-7-5-12(6-8-14)9-16-17(23)21(18(24)25-16)15-4-2-3-13(19)10-15/h2-10H,1H3,(H,20,22)/b16-9-.
What are the key properties of N-[4-[(Z)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide?
N-[4-[(Z)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide has a molecular weight of 433.35 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide is sourced from PubChem (CID 126199256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).