(5E)-3-(4-bromo-3-chlorophenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C14H8BrClN2OS2 — CID 126348519

IUPAC(5E)-3-(4-bromo-3-chlorophenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc[nH]2)SC(=S)N1c1ccc(Br)c(Cl)c1
InChIInChI=1S/C14H8BrClN2OS2/c15-10-4-3-9(7-11(10)16)18-13(19)12(21-14(18)20)6-8-2-1-5-17-8/h1-7,17H/b12-6+
InChIKeyFICZFLWIMLKGTB-WUXMJOGZSA-N
MW399.72 g/mol
LogP4.84
Rot. Bonds2

About (5E)-3-(4-bromo-3-chlorophenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(4-bromo-3-chlorophenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126348519) has the molecular formula C14H8BrClN2OS2 and a molecular weight of 399.72 g/mol. Its IUPAC name is (5E)-3-(4-bromo-3-chlorophenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(4-bromo-3-chlorophenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126348519
Molecular FormulaC14H8BrClN2OS2
Molecular Weight399.72 g/mol
Exact Mass397.89
IUPAC Name(5E)-3-(4-bromo-3-chlorophenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc[nH]2)SC(=S)N1c1ccc(Br)c(Cl)c1
InChIInChI=1S/C14H8BrClN2OS2/c15-10-4-3-9(7-11(10)16)18-13(19)12(21-14(18)20)6-8-2-1-5-17-8/h1-7,17H/b12-6+
InChIKeyFICZFLWIMLKGTB-WUXMJOGZSA-N
XLogP4.84
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.72
LogP ≤ 54.84
H-Bond Donors ≤ 51
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

(5E)-5-benzylidene-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346229
(5E)-3-(4-bromo-3-chlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126347914
(5Z)-3-(4-bromo-3-chlorophenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126338221
(5Z)-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 126334098
(5E)-3-(4-bromo-3-chlorophenyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351461
(5E)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 2288120
(5Z)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126335397
(5E)-3-(4-bromo-3-chlorophenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126341020
2-[4-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid
CID 18839166
2-[4-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid
CID 27408511
(5Z)-3-(4-bromo-3-chlorophenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126348963
(5Z)-3-(4-bromo-3-chlorophenyl)-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126353677

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(4-bromo-3-chlorophenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(4-bromo-3-chlorophenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126348519) is (5E)-3-(4-bromo-3-chlorophenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(4-bromo-3-chlorophenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(4-bromo-3-chlorophenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc[nH]2)SC(=S)N1c1ccc(Br)c(Cl)c1.
What is the InChIKey of (5E)-3-(4-bromo-3-chlorophenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is FICZFLWIMLKGTB-WUXMJOGZSA-N. The full InChI is InChI=1S/C14H8BrClN2OS2/c15-10-4-3-9(7-11(10)16)18-13(19)12(21-14(18)20)6-8-2-1-5-17-8/h1-7,17H/b12-6+.
What are the key properties of (5E)-3-(4-bromo-3-chlorophenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(4-bromo-3-chlorophenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 399.72 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(4-bromo-3-chlorophenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126348519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).