N-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C24H17FN2O3S2 — CID 126184261

IUPACN-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESO=C(NN1C(=O)/C(=C\c2cccc(OCc3ccccc3F)c2)SC1=S)c1ccccc1
InChIInChI=1S/C24H17FN2O3S2/c25-20-12-5-4-10-18(20)15-30-19-11-6-7-16(13-19)14-21-23(29)27(24(31)32-21)26-22(28)17-8-2-1-3-9-17/h1-14H,15H2,(H,26,28)/b21-14+
InChIKeyFQRWJFHONSEGRQ-KGENOOAVSA-N
MW464.54 g/mol
LogP4.95
Rot. Bonds6

About N-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

N-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 126184261) has the molecular formula C24H17FN2O3S2 and a molecular weight of 464.54 g/mol. Its IUPAC name is N-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound NameN-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
PubChem CID126184261
Molecular FormulaC24H17FN2O3S2
Molecular Weight464.54 g/mol
Exact Mass464.07
IUPAC NameN-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESO=C(NN1C(=O)/C(=C\c2cccc(OCc3ccccc3F)c2)SC1=S)c1ccccc1
InChIInChI=1S/C24H17FN2O3S2/c25-20-12-5-4-10-18(20)15-30-19-11-6-7-16(13-19)14-21-23(29)27(24(31)32-21)26-22(28)17-8-2-1-3-9-17/h1-14H,15H2,(H,26,28)/b21-14+
InChIKeyFQRWJFHONSEGRQ-KGENOOAVSA-N
XLogP4.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.95
H-Bond Donors ≤ 51
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'}

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Related Compounds

4-chloro-N-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126345961
2-[3-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 27415542
3-chloro-N-[(5E)-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200462
2-[3-[(E)-[3-[[4-[(2-chlorophenyl)methoxy]benzoyl]amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 43862518
4-chloro-N-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126358293
2-[3-[(E)-[4-oxo-3-[(4-phenylmethoxybenzoyl)amino]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 43862512
2-chloro-N-[(5E)-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200269
N-[(5E)-4-oxo-5-[(3-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200115
N-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19176628
N-[(5Z)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 124646049
3-[3-[(E)-[3-[(4-bromobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27413678
N-[(5Z)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide
CID 126345089

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of N-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 126184261) is N-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for N-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for N-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is O=C(NN1C(=O)/C(=C\c2cccc(OCc3ccccc3F)c2)SC1=S)c1ccccc1.
What is the InChIKey of N-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is FQRWJFHONSEGRQ-KGENOOAVSA-N. The full InChI is InChI=1S/C24H17FN2O3S2/c25-20-12-5-4-10-18(20)15-30-19-11-6-7-16(13-19)14-21-23(29)27(24(31)32-21)26-22(28)17-8-2-1-3-9-17/h1-14H,15H2,(H,26,28)/b21-14+.
What are the key properties of N-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
N-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 464.54 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 126184261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).