(5E)-5-[1-(3-bromophenyl)ethylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C12H10BrNOS2 — CID 1332016

IUPAC(5E)-5-[1-(3-bromophenyl)ethylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC/C(=C1\SC(=S)N(C)C1=O)c1cccc(Br)c1
InChIInChI=1S/C12H10BrNOS2/c1-7(8-4-3-5-9(13)6-8)10-11(15)14(2)12(16)17-10/h3-6H,1-2H3/b10-7+
InChIKeyZHCAKLFANKEWRN-JXMROGBWSA-N
MW328.26 g/mol
LogP3.67
Rot. Bonds1

About (5E)-5-[1-(3-bromophenyl)ethylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[1-(3-bromophenyl)ethylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1332016) has the molecular formula C12H10BrNOS2 and a molecular weight of 328.26 g/mol. Its IUPAC name is (5E)-5-[1-(3-bromophenyl)ethylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[1-(3-bromophenyl)ethylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1332016
Molecular FormulaC12H10BrNOS2
Molecular Weight328.26 g/mol
Exact Mass326.94
IUPAC Name(5E)-5-[1-(3-bromophenyl)ethylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC/C(=C1\SC(=S)N(C)C1=O)c1cccc(Br)c1
InChIInChI=1S/C12H10BrNOS2/c1-7(8-4-3-5-9(13)6-8)10-11(15)14(2)12(16)17-10/h3-6H,1-2H3/b10-7+
InChIKeyZHCAKLFANKEWRN-JXMROGBWSA-N
XLogP3.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.26
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

5-[1-(3-bromophenyl)ethylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3874083
2-[5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 4515343
5-[1-(3-hydroxyphenyl)ethylidene]-3-naphthalen-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3469157
(5Z)-5-[1-(3-hydroxyphenyl)ethylidene]-3-naphthalen-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1331860
(5Z)-5-[1-(4-bromophenyl)ethylidene]-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18841307
3-[[(5Z)-5-[1-(4-chlorophenyl)ethylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846278
methyl 2-[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 18841263
N-[4-[(5Z)-5-[1-(4-bromophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 18839073
(5Z)-3-(2,6-dimethylphenyl)-5-[1-(4-fluorophenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18839002
2-bromo-1-(3-bromophenyl)-2-methylpropan-1-one
CID 95403688
1-[[2,3-bis[bis(3-bromophenyl)methylidene]cyclopropylidene]-(3-bromophenyl)methyl]-3-bromobenzene
CID 15456668
(5Z)-5-[1-(4-aminophenyl)ethylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18838874

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[1-(3-bromophenyl)ethylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[1-(3-bromophenyl)ethylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1332016) is (5E)-5-[1-(3-bromophenyl)ethylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[1-(3-bromophenyl)ethylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[1-(3-bromophenyl)ethylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is C/C(=C1\SC(=S)N(C)C1=O)c1cccc(Br)c1.
What is the InChIKey of (5E)-5-[1-(3-bromophenyl)ethylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ZHCAKLFANKEWRN-JXMROGBWSA-N. The full InChI is InChI=1S/C12H10BrNOS2/c1-7(8-4-3-5-9(13)6-8)10-11(15)14(2)12(16)17-10/h3-6H,1-2H3/b10-7+.
What are the key properties of (5E)-5-[1-(3-bromophenyl)ethylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[1-(3-bromophenyl)ethylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 328.26 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[1-(3-bromophenyl)ethylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1332016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).