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

C25H18ClFN2O4S2 — CID 19200014

IUPACN-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C25H18ClFN2O4S2/c1-32-21-12-15(10-11-20(21)33-14-17-18(26)8-5-9-19(17)27)13-22-24(31)29(25(34)35-22)28-23(30)16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H,28,30)/b22-13+
InChIKeyYNVPAYFJXNFWQD-LPYMAVHISA-N
MW529.01 g/mol
LogP5.61
Rot. Bonds7

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

N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 19200014) has the molecular formula C25H18ClFN2O4S2 and a molecular weight of 529.01 g/mol. Its IUPAC name is N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound NameN-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
PubChem CID19200014
Molecular FormulaC25H18ClFN2O4S2
Molecular Weight529.01 g/mol
Exact Mass528.04
IUPAC NameN-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C25H18ClFN2O4S2/c1-32-21-12-15(10-11-20(21)33-14-17-18(26)8-5-9-19(17)27)13-22-24(31)29(25(34)35-22)28-23(30)16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H,28,30)/b22-13+
InChIKeyYNVPAYFJXNFWQD-LPYMAVHISA-N
XLogP5.61
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.01
LogP ≤ 55.61
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 19200014) is N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is COc1cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)ccc1OCc1c(F)cccc1Cl.
What is the InChIKey of N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is YNVPAYFJXNFWQD-LPYMAVHISA-N. The full InChI is InChI=1S/C25H18ClFN2O4S2/c1-32-21-12-15(10-11-20(21)33-14-17-18(26)8-5-9-19(17)27)13-22-24(31)29(25(34)35-22)28-23(30)16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H,28,30)/b22-13+.
What are the key properties of N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 529.01 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 19200014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).