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

C22H18ClN5O7S — CID 136852724

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

N-(3-chlorophenyl)-2-[(5S)-2-[(S)-(3,4-dihydroxyphenyl)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide (PubChem CID 136852724) has the molecular formula C22H18ClN5O7S and a molecular weight of 531.93 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[(5S)-2-[(S)-(3,4-dihydroxyphenyl)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-2-[(5S)-2-[(S)-(3,4-dihydroxyphenyl)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
• PubChem CID: 136852724
• Molecular Formula: C22H18ClN5O7S
• Molecular Weight: 531.93 g/mol
• Exact Mass: 531.06
• IUPAC Name: N-(3-chlorophenyl)-2-[(5S)-2-[(S)-(3,4-dihydroxyphenyl)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
• SMILES: O=C(C[C@@H]1S/C(=N\[C@@H](c2ccc(O)c(O)c2)c2c(O)[nH]c(=O)[nH]c2=O)NC1=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C22H18ClN5O7S/c23-10-2-1-3-11(7-10)24-15(31)8-14-18(32)28-22(36-14)25-17(9-4-5-12(29)13(30)6-9)16-19(33)26-21(35)27-20(16)34/h1-7,14,17,29-30H,8H2,(H,24,31)(H,25,28,32)(H3,26,27,33,34,35)/t14-,17-/m0/s1
• InChIKey: FQXQLULXKPYYNQ-YOEHRIQHSA-N
• XLogP: 1.54
• TPSA: 196.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.93
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(3-chlorophenyl)-2-[(5S)-2-[(S)-(3,4-dihydroxyphenyl)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide (CID 136852724) is N-(3-chlorophenyl)-2-[(5S)-2-[(S)-(3,4-dihydroxyphenyl)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide.

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

The canonical SMILES for N-(3-chlorophenyl)-2-[(5S)-2-[(S)-(3,4-dihydroxyphenyl)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide is O=C(C[C@@H]1S/C(=N\[C@@H](c2ccc(O)c(O)c2)c2c(O)[nH]c(=O)[nH]c2=O)NC1=O)Nc1cccc(Cl)c1.

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

The InChIKey is FQXQLULXKPYYNQ-YOEHRIQHSA-N. The full InChI is InChI=1S/C22H18ClN5O7S/c23-10-2-1-3-11(7-10)24-15(31)8-14-18(32)28-22(36-14)25-17(9-4-5-12(29)13(30)6-9)16-19(33)26-21(35)27-20(16)34/h1-7,14,17,29-30H,8H2,(H,24,31)(H,25,28,32)(H3,26,27,33,34,35)/t14-,17-/m0/s1.

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

N-(3-chlorophenyl)-2-[(5S)-2-[(S)-(3,4-dihydroxyphenyl)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 531.93 g/mol, XLogP of 1.54, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-2-[(5S)-2-[(S)-(3,4-dihydroxyphenyl)-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methyl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 136852724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).