N-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide

C23H16ClFN2O4S3 — CID 2717499

IUPACN-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
SMILESCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3cccs3)C2=O)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C23H16ClFN2O4S3/c1-30-17-8-7-13(10-18(17)31-12-14-15(24)4-2-5-16(14)25)11-20-22(29)27(23(32)34-20)26-21(28)19-6-3-9-33-19/h2-11H,12H2,1H3,(H,26,28)/b20-11+
InChIKeyLILVOJAUBWHKQZ-RGVLZGJSSA-N
MW535.04 g/mol
LogP5.67
Rot. Bonds7

About N-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide

N-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide (PubChem CID 2717499) has the molecular formula C23H16ClFN2O4S3 and a molecular weight of 535.04 g/mol. Its IUPAC name is N-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
PubChem CID2717499
Molecular FormulaC23H16ClFN2O4S3
Molecular Weight535.04 g/mol
Exact Mass533.99
IUPAC NameN-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
SMILESCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3cccs3)C2=O)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C23H16ClFN2O4S3/c1-30-17-8-7-13(10-18(17)31-12-14-15(24)4-2-5-16(14)25)11-20-22(29)27(23(32)34-20)26-21(28)19-6-3-9-33-19/h2-11H,12H2,1H3,(H,26,28)/b20-11+
InChIKeyLILVOJAUBWHKQZ-RGVLZGJSSA-N
XLogP5.67
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.04
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide (CID 2717499) is N-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide is COc1ccc(/C=C2/SC(=S)N(NC(=O)c3cccs3)C2=O)cc1OCc1c(F)cccc1Cl.
What is the InChIKey of N-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide?
The InChIKey is LILVOJAUBWHKQZ-RGVLZGJSSA-N. The full InChI is InChI=1S/C23H16ClFN2O4S3/c1-30-17-8-7-13(10-18(17)31-12-14-15(24)4-2-5-16(14)25)11-20-22(29)27(23(32)34-20)26-21(28)19-6-3-9-33-19/h2-11H,12H2,1H3,(H,26,28)/b20-11+.
What are the key properties of N-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide?
N-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 535.04 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 2717499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).