N-(4-ethoxyphenyl)-2-[(5S)-2-[(S)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide

About N-(4-ethoxyphenyl)-2-[(5S)-2-[(S)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide

N-(4-ethoxyphenyl)-2-[(5S)-2-[(S)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide (PubChem CID 136720168) has the molecular formula C27H29N5O6S and a molecular weight of 551.63 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[(5S)-2-[(S)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

Compound Name	N-(4-ethoxyphenyl)-2-[(5S)-2-[(S)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
PubChem CID	136720168
Molecular Formula	C27H29N5O6S
Molecular Weight	551.63 g/mol
Exact Mass	551.18
IUPAC Name	N-(4-ethoxyphenyl)-2-[(5S)-2-[(S)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
SMILES	CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\[C@@H](c3ccc(C(C)C)cc3)c3c(O)[nH]c(=O)[nH]c3=O)NC2=O)cc1
InChI	InChI=1S/C27H29N5O6S/c1-4-38-18-11-9-17(10-12-18)28-20(33)13-19-23(34)32-27(39-19)29-22(16-7-5-15(6-8-16)14(2)3)21-24(35)30-26(37)31-25(21)36/h5-12,14,19,22H,4,13H2,1-3H3,(H,28,33)(H,29,32,34)(H3,30,31,35,36,37)/t19-,22-/m0/s1
InChIKey	ZMYHIQXNPUCQPX-UGKGYDQZSA-N
XLogP	3.00
TPSA	165.74 Å²
H-Bond Donors	5
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.63
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[(5S)-2-[(S)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?

The IUPAC name of N-(4-ethoxyphenyl)-2-[(5S)-2-[(S)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide (CID 136720168) is N-(4-ethoxyphenyl)-2-[(5S)-2-[(S)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide.

What is the SMILES notation for N-(4-ethoxyphenyl)-2-[(5S)-2-[(S)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?

The canonical SMILES for N-(4-ethoxyphenyl)-2-[(5S)-2-[(S)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide is CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\[C@@H](c3ccc(C(C)C)cc3)c3c(O)[nH]c(=O)[nH]c3=O)NC2=O)cc1.

What is the InChIKey of N-(4-ethoxyphenyl)-2-[(5S)-2-[(S)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?

The InChIKey is ZMYHIQXNPUCQPX-UGKGYDQZSA-N. The full InChI is InChI=1S/C27H29N5O6S/c1-4-38-18-11-9-17(10-12-18)28-20(33)13-19-23(34)32-27(39-19)29-22(16-7-5-15(6-8-16)14(2)3)21-24(35)30-26(37)31-25(21)36/h5-12,14,19,22H,4,13H2,1-3H3,(H,28,33)(H,29,32,34)(H3,30,31,35,36,37)/t19-,22-/m0/s1.

What are the key properties of N-(4-ethoxyphenyl)-2-[(5S)-2-[(S)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?

N-(4-ethoxyphenyl)-2-[(5S)-2-[(S)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 551.63 g/mol, XLogP of 3.00, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-2-[(5S)-2-[(S)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 136720168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).