2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl-methylcarbamic acid

C14H13BrN2O4S2 — CID 89343374

IUPAC2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl-methylcarbamic acid
SMILESCN(CCOc1ccc(Br)cc1/C=C1\SC(=S)NC1=O)C(=O)O
InChIInChI=1S/C14H13BrN2O4S2/c1-17(14(19)20)4-5-21-10-3-2-9(15)6-8(10)7-11-12(18)16-13(22)23-11/h2-3,6-7H,4-5H2,1H3,(H,19,20)(H,16,18,22)/b11-7-
InChIKeyZOMKJHCAEWIEIU-XFFZJAGNSA-N
MW417.31 g/mol
LogP2.93
Rot. Bonds5

About 2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl-methylcarbamic acid

2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl-methylcarbamic acid (PubChem CID 89343374) has the molecular formula C14H13BrN2O4S2 and a molecular weight of 417.31 g/mol. Its IUPAC name is 2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl-methylcarbamic acid.

Molecular Properties

Compound Name2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl-methylcarbamic acid
PubChem CID89343374
Molecular FormulaC14H13BrN2O4S2
Molecular Weight417.31 g/mol
Exact Mass415.95
IUPAC Name2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl-methylcarbamic acid
SMILESCN(CCOc1ccc(Br)cc1/C=C1\SC(=S)NC1=O)C(=O)O
InChIInChI=1S/C14H13BrN2O4S2/c1-17(14(19)20)4-5-21-10-3-2-9(15)6-8(10)7-11-12(18)16-13(22)23-11/h2-3,6-7H,4-5H2,1H3,(H,19,20)(H,16,18,22)/b11-7-
InChIKeyZOMKJHCAEWIEIU-XFFZJAGNSA-N
XLogP2.93
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.31
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl-methylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-5-[[5-bromo-2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2294050
(5Z)-5-[[5-bromo-2-[2-(methylamino)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid
CID 162334217
5-[(5-bromo-2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3511998
ethyl 2-[4-bromo-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 2859512
5-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 76609137
(5Z)-5-[[5-bromo-2-(2-pyridin-2-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 24757030
5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2796949
5-[[5-bromo-2-(furan-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 91333409
3-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 27409902
2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 16634128
2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-nitrophenyl)acetamide
CID 18808555
(5Z)-5-[[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271094

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl-methylcarbamic acid?
The IUPAC name of 2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl-methylcarbamic acid (CID 89343374) is 2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl-methylcarbamic acid.
What is the SMILES notation for 2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl-methylcarbamic acid?
The canonical SMILES for 2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl-methylcarbamic acid is CN(CCOc1ccc(Br)cc1/C=C1\SC(=S)NC1=O)C(=O)O.
What is the InChIKey of 2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl-methylcarbamic acid?
The InChIKey is ZOMKJHCAEWIEIU-XFFZJAGNSA-N. The full InChI is InChI=1S/C14H13BrN2O4S2/c1-17(14(19)20)4-5-21-10-3-2-9(15)6-8(10)7-11-12(18)16-13(22)23-11/h2-3,6-7H,4-5H2,1H3,(H,19,20)(H,16,18,22)/b11-7-.
What are the key properties of 2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl-methylcarbamic acid?
2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl-methylcarbamic acid has a molecular weight of 417.31 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl-methylcarbamic acid is sourced from PubChem (CID 89343374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).