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

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

N-(3,4-dimethoxyphenyl)-2-[(5S)-2-[(R)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide (PubChem CID 136915715) has the molecular formula C25H25N5O7S and a molecular weight of 539.57 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-[(5S)-2-[(R)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

Compound Name	N-(3,4-dimethoxyphenyl)-2-[(5S)-2-[(R)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
PubChem CID	136915715
Molecular Formula	C25H25N5O7S
Molecular Weight	539.57 g/mol
Exact Mass	539.15
IUPAC Name	N-(3,4-dimethoxyphenyl)-2-[(5S)-2-[(R)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
SMILES	COc1ccc(NC(=O)C[C@@H]2S/C(=N\[C@H](c3ccc(C)cc3)c3c(O)[nH]c(=O)[nH]c3=O)NC2=O)cc1OC
InChI	InChI=1S/C25H25N5O7S/c1-12-4-6-13(7-5-12)20(19-22(33)28-24(35)29-23(19)34)27-25-30-21(32)17(38-25)11-18(31)26-14-8-9-15(36-2)16(10-14)37-3/h4-10,17,20H,11H2,1-3H3,(H,26,31)(H,27,30,32)(H3,28,29,33,34,35)/t17-,20+/m0/s1
InChIKey	HEYSCBPJSZPPBG-FXAWDEMLSA-N
XLogP	1.80
TPSA	174.97 Å²
H-Bond Donors	5
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.57
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-(3,4-dimethoxyphenyl)-2-[(5S)-2-[(R)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide (CID 136915715) is N-(3,4-dimethoxyphenyl)-2-[(5S)-2-[(R)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide.

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

The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-[(5S)-2-[(R)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide is COc1ccc(NC(=O)C[C@@H]2S/C(=N\[C@H](c3ccc(C)cc3)c3c(O)[nH]c(=O)[nH]c3=O)NC2=O)cc1OC.

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

The InChIKey is HEYSCBPJSZPPBG-FXAWDEMLSA-N. The full InChI is InChI=1S/C25H25N5O7S/c1-12-4-6-13(7-5-12)20(19-22(33)28-24(35)29-23(19)34)27-25-30-21(32)17(38-25)11-18(31)26-14-8-9-15(36-2)16(10-14)37-3/h4-10,17,20H,11H2,1-3H3,(H,26,31)(H,27,30,32)(H3,28,29,33,34,35)/t17-,20+/m0/s1.

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

N-(3,4-dimethoxyphenyl)-2-[(5S)-2-[(R)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 539.57 g/mol, XLogP of 1.80, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethoxyphenyl)-2-[(5S)-2-[(R)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 136915715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).