N-(3-hydroxyphenyl)-3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

C20H18N2O4S2 — CID 2046326

IUPACN-(3-hydroxyphenyl)-3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESCOc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(O)c3)C2=O)cc1
InChIInChI=1S/C20H18N2O4S2/c1-26-16-7-5-13(6-8-16)11-17-19(25)22(20(27)28-17)10-9-18(24)21-14-3-2-4-15(23)12-14/h2-8,11-12,23H,9-10H2,1H3,(H,21,24)/b17-11-
InChIKeyKPNUJDBZEVRYLO-BOPFTXTBSA-N
MW414.51 g/mol
LogP3.63
Rot. Bonds6

About N-(3-hydroxyphenyl)-3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

N-(3-hydroxyphenyl)-3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 2046326) has the molecular formula C20H18N2O4S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-(3-hydroxyphenyl)-3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(3-hydroxyphenyl)-3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
PubChem CID2046326
Molecular FormulaC20H18N2O4S2
Molecular Weight414.51 g/mol
Exact Mass414.07
IUPAC NameN-(3-hydroxyphenyl)-3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESCOc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(O)c3)C2=O)cc1
InChIInChI=1S/C20H18N2O4S2/c1-26-16-7-5-13(6-8-16)11-17-19(25)22(20(27)28-17)10-9-18(24)21-14-3-2-4-15(23)12-14/h2-8,11-12,23H,9-10H2,1H3,(H,21,24)/b17-11-
InChIKeyKPNUJDBZEVRYLO-BOPFTXTBSA-N
XLogP3.63
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.63
H-Bond Donors ≤ 52
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-(3-hydroxyphenyl)-3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The IUPAC name of N-(3-hydroxyphenyl)-3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 2046326) is N-(3-hydroxyphenyl)-3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.
What is the SMILES notation for N-(3-hydroxyphenyl)-3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The canonical SMILES for N-(3-hydroxyphenyl)-3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(O)c3)C2=O)cc1.
What is the InChIKey of N-(3-hydroxyphenyl)-3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is KPNUJDBZEVRYLO-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H18N2O4S2/c1-26-16-7-5-13(6-8-16)11-17-19(25)22(20(27)28-17)10-9-18(24)21-14-3-2-4-15(23)12-14/h2-8,11-12,23H,9-10H2,1H3,(H,21,24)/b17-11-.
What are the key properties of N-(3-hydroxyphenyl)-3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
N-(3-hydroxyphenyl)-3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 414.51 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxyphenyl)-3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 2046326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).