N-[4-(4-chlorophenoxy)phenyl]-2-[(5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

C24H17ClN2O5S2 — CID 118706081

IUPACN-[4-(4-chlorophenoxy)phenyl]-2-[(5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(CN1C(=O)/C(=C/c2cccc(O)c2O)SC1=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H17ClN2O5S2/c25-15-4-8-17(9-5-15)32-18-10-6-16(7-11-18)26-21(29)13-27-23(31)20(34-24(27)33)12-14-2-1-3-19(28)22(14)30/h1-12,28,30H,13H2,(H,26,29)/b20-12-
InChIKeyDHOBLLZJXRUGFB-NDENLUEZSA-N
MW513.00 g/mol
LogP5.38
Rot. Bonds6

About N-[4-(4-chlorophenoxy)phenyl]-2-[(5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

N-[4-(4-chlorophenoxy)phenyl]-2-[(5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (PubChem CID 118706081) has the molecular formula C24H17ClN2O5S2 and a molecular weight of 513.00 g/mol. Its IUPAC name is N-[4-(4-chlorophenoxy)phenyl]-2-[(5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenoxy)phenyl]-2-[(5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
PubChem CID118706081
Molecular FormulaC24H17ClN2O5S2
Molecular Weight513.00 g/mol
Exact Mass512.03
IUPAC NameN-[4-(4-chlorophenoxy)phenyl]-2-[(5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(CN1C(=O)/C(=C/c2cccc(O)c2O)SC1=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H17ClN2O5S2/c25-15-4-8-17(9-5-15)32-18-10-6-16(7-11-18)26-21(29)13-27-23(31)20(34-24(27)33)12-14-2-1-3-19(28)22(14)30/h1-12,28,30H,13H2,(H,26,29)/b20-12-
InChIKeyDHOBLLZJXRUGFB-NDENLUEZSA-N
XLogP5.38
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.00
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-[4-(4-chlorophenoxy)phenyl]-2-[(5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-[4-(4-chlorophenoxy)phenyl]-2-[(5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (CID 118706081) is N-[4-(4-chlorophenoxy)phenyl]-2-[(5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-[4-(4-chlorophenoxy)phenyl]-2-[(5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-[4-(4-chlorophenoxy)phenyl]-2-[(5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)/C(=C/c2cccc(O)c2O)SC1=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[4-(4-chlorophenoxy)phenyl]-2-[(5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is DHOBLLZJXRUGFB-NDENLUEZSA-N. The full InChI is InChI=1S/C24H17ClN2O5S2/c25-15-4-8-17(9-5-15)32-18-10-6-16(7-11-18)26-21(29)13-27-23(31)20(34-24(27)33)12-14-2-1-3-19(28)22(14)30/h1-12,28,30H,13H2,(H,26,29)/b20-12-.
What are the key properties of N-[4-(4-chlorophenoxy)phenyl]-2-[(5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
N-[4-(4-chlorophenoxy)phenyl]-2-[(5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 513.00 g/mol, XLogP of 5.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenoxy)phenyl]-2-[(5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 118706081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).