N-[(5Z)-5-butylidene-2-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide

C21H22N2O4S — CID 6435573

IUPACN-[(5Z)-5-butylidene-2-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide
SMILESCCC/C=C1\SC(c2ccccc2OC)N(NC(=O)c2ccccc2O)C1=O
InChIInChI=1S/C21H22N2O4S/c1-3-4-13-18-20(26)23(22-19(25)14-9-5-7-11-16(14)24)21(28-18)15-10-6-8-12-17(15)27-2/h5-13,21,24H,3-4H2,1-2H3,(H,22,25)/b18-13-
InChIKeyZQOJTDMPWAIMHP-AQTBWJFISA-N
MW398.48 g/mol
LogP4.00
Rot. Bonds6

About N-[(5Z)-5-butylidene-2-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide

N-[(5Z)-5-butylidene-2-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide (PubChem CID 6435573) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is N-[(5Z)-5-butylidene-2-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(5Z)-5-butylidene-2-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide
PubChem CID6435573
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC NameN-[(5Z)-5-butylidene-2-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide
SMILESCCC/C=C1\SC(c2ccccc2OC)N(NC(=O)c2ccccc2O)C1=O
InChIInChI=1S/C21H22N2O4S/c1-3-4-13-18-20(26)23(22-19(25)14-9-5-7-11-16(14)24)21(28-18)15-10-6-8-12-17(15)27-2/h5-13,21,24H,3-4H2,1-2H3,(H,22,25)/b18-13-
InChIKeyZQOJTDMPWAIMHP-AQTBWJFISA-N
XLogP4.00
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-butylidene-2-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide?
The IUPAC name of N-[(5Z)-5-butylidene-2-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide (CID 6435573) is N-[(5Z)-5-butylidene-2-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide.
What is the SMILES notation for N-[(5Z)-5-butylidene-2-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide?
The canonical SMILES for N-[(5Z)-5-butylidene-2-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide is CCC/C=C1\SC(c2ccccc2OC)N(NC(=O)c2ccccc2O)C1=O.
What is the InChIKey of N-[(5Z)-5-butylidene-2-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide?
The InChIKey is ZQOJTDMPWAIMHP-AQTBWJFISA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-3-4-13-18-20(26)23(22-19(25)14-9-5-7-11-16(14)24)21(28-18)15-10-6-8-12-17(15)27-2/h5-13,21,24H,3-4H2,1-2H3,(H,22,25)/b18-13-.
What are the key properties of N-[(5Z)-5-butylidene-2-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide?
N-[(5Z)-5-butylidene-2-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide has a molecular weight of 398.48 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-butylidene-2-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide is sourced from PubChem (CID 6435573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).