[2-bromo-6-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-fluorobenzoate

C18H11BrFNO4S2 — CID 2934385

IUPAC[2-bromo-6-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-fluorobenzoate
SMILESCOc1cc(C=C2SC(=S)NC2=O)cc(Br)c1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C18H11BrFNO4S2/c1-24-13-7-9(8-14-16(22)21-18(26)27-14)6-12(19)15(13)25-17(23)10-2-4-11(20)5-3-10/h2-8H,1H3,(H,21,22,26)
InChIKeyPFTPTRJTIJHIQN-UHFFFAOYSA-N
MW468.33 g/mol
LogP4.30
Rot. Bonds4

About [2-bromo-6-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-fluorobenzoate

[2-bromo-6-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-fluorobenzoate (PubChem CID 2934385) has the molecular formula C18H11BrFNO4S2 and a molecular weight of 468.33 g/mol. Its IUPAC name is [2-bromo-6-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[2-bromo-6-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-fluorobenzoate
PubChem CID2934385
Molecular FormulaC18H11BrFNO4S2
Molecular Weight468.33 g/mol
Exact Mass466.93
IUPAC Name[2-bromo-6-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-fluorobenzoate
SMILESCOc1cc(C=C2SC(=S)NC2=O)cc(Br)c1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C18H11BrFNO4S2/c1-24-13-7-9(8-14-16(22)21-18(26)27-14)6-12(19)15(13)25-17(23)10-2-4-11(20)5-3-10/h2-8H,1H3,(H,21,22,26)
InChIKeyPFTPTRJTIJHIQN-UHFFFAOYSA-N
XLogP4.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.33
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [2-bromo-6-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-fluorobenzoate 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

[2-bromo-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-fluorobenzoate
CID 171129120
(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2165272
2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 2796872
[2-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 2271388
(5E)-5-[[3-bromo-5-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19201226
[2-bromo-6-ethoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate
CID 2885740
[2-bromo-6-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate
CID 137069550
[2-chloro-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate
CID 19575019
(5E)-5-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19201219
[2-benzoyloxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
CID 6611151
[2-benzoyloxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
CID 92976069
[2-bromo-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate
CID 137069715

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-fluorobenzoate?
The IUPAC name of [2-bromo-6-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-fluorobenzoate (CID 2934385) is [2-bromo-6-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-fluorobenzoate.
What is the SMILES notation for [2-bromo-6-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-fluorobenzoate?
The canonical SMILES for [2-bromo-6-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-fluorobenzoate is COc1cc(C=C2SC(=S)NC2=O)cc(Br)c1OC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-bromo-6-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-fluorobenzoate?
The InChIKey is PFTPTRJTIJHIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrFNO4S2/c1-24-13-7-9(8-14-16(22)21-18(26)27-14)6-12(19)15(13)25-17(23)10-2-4-11(20)5-3-10/h2-8H,1H3,(H,21,22,26).
What are the key properties of [2-bromo-6-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-fluorobenzoate?
[2-bromo-6-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-fluorobenzoate has a molecular weight of 468.33 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-fluorobenzoate is sourced from PubChem (CID 2934385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).