4-[(5-bromothiophen-2-yl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one

C15H9BrClNOS3 — CID 2940755

IUPAC4-[(5-bromothiophen-2-yl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one
SMILESO=C1SC(SCc2ccc(Cl)cc2)=NC1=Cc1ccc(Br)s1
InChIInChI=1S/C15H9BrClNOS3/c16-13-6-5-11(21-13)7-12-14(19)22-15(18-12)20-8-9-1-3-10(17)4-2-9/h1-7H,8H2
InChIKeyARMSUFPHTTUFLW-UHFFFAOYSA-N
MW430.80 g/mol
LogP6.07
Rot. Bonds3

About 4-[(5-bromothiophen-2-yl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one

4-[(5-bromothiophen-2-yl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one (PubChem CID 2940755) has the molecular formula C15H9BrClNOS3 and a molecular weight of 430.80 g/mol. Its IUPAC name is 4-[(5-bromothiophen-2-yl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one.

Molecular Properties

Compound Name4-[(5-bromothiophen-2-yl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one
PubChem CID2940755
Molecular FormulaC15H9BrClNOS3
Molecular Weight430.80 g/mol
Exact Mass428.87
IUPAC Name4-[(5-bromothiophen-2-yl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one
SMILESO=C1SC(SCc2ccc(Cl)cc2)=NC1=Cc1ccc(Br)s1
InChIInChI=1S/C15H9BrClNOS3/c16-13-6-5-11(21-13)7-12-14(19)22-15(18-12)20-8-9-1-3-10(17)4-2-9/h1-7H,8H2
InChIKeyARMSUFPHTTUFLW-UHFFFAOYSA-N
XLogP6.07
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.80
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(4Z)-2-[(4-chlorophenyl)methylsulfanyl]-4-[(3-fluorophenyl)methylidene]-1,3-thiazol-5-one
CID 2190998
2-[(4-chlorophenyl)methylsulfanyl]-4-[(3-fluorophenyl)methylidene]-1,3-thiazol-5-one
CID 2940499
(4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,5-dimethylphenyl)methylidene]-1,3-thiazol-5-one
CID 2191147
4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one
CID 2940520
(4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one
CID 2191832
4-[(5-methylthiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2922980
(4E)-2-benzylsulfanyl-4-(thiophen-3-ylmethylidene)-1,3-thiazol-5-one
CID 2191251
2-benzylsulfanyl-4-(furan-2-ylmethylidene)-1,3-thiazol-5-one
CID 891524
(4Z)-2-benzylsulfanyl-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazol-5-one
CID 2191217
(4Z)-2-benzylsulfanyl-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazol-5-one
CID 2191287
(4Z)-4-[(1-acetylindol-3-yl)methylidene]-2-benzylsulfanyl-1,3-thiazol-5-one
CID 1310484
N-[(5-bromothiophen-2-yl)methyl]-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 33295688

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-2-yl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one?
The IUPAC name of 4-[(5-bromothiophen-2-yl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one (CID 2940755) is 4-[(5-bromothiophen-2-yl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one.
What is the SMILES notation for 4-[(5-bromothiophen-2-yl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one?
The canonical SMILES for 4-[(5-bromothiophen-2-yl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one is O=C1SC(SCc2ccc(Cl)cc2)=NC1=Cc1ccc(Br)s1.
What is the InChIKey of 4-[(5-bromothiophen-2-yl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one?
The InChIKey is ARMSUFPHTTUFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrClNOS3/c16-13-6-5-11(21-13)7-12-14(19)22-15(18-12)20-8-9-1-3-10(17)4-2-9/h1-7H,8H2.
What are the key properties of 4-[(5-bromothiophen-2-yl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one?
4-[(5-bromothiophen-2-yl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one has a molecular weight of 430.80 g/mol, XLogP of 6.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophen-2-yl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one is sourced from PubChem (CID 2940755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).