1-[2-[(5Z)-5-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]-2-(2-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-2-oxoethyl]-1,3-diazinane-2,4,6-trione

C26H18ClN5O7S — CID 72722275

IUPAC1-[2-[(5Z)-5-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]-2-(2-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-2-oxoethyl]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc2nc(Cl)c(/C=C3\S/C(=N\c4ccccc4O)N(C(=O)CN4C(=O)CC(=O)NC4=O)C3=O)cc2c1
InChIInChI=1S/C26H18ClN5O7S/c1-39-15-6-7-16-13(9-15)8-14(23(27)28-16)10-19-24(37)32(26(40-19)29-17-4-2-3-5-18(17)33)22(36)12-31-21(35)11-20(34)30-25(31)38/h2-10,33H,11-12H2,1H3,(H,30,34,38)/b19-10-,29-26-
InChIKeyNAZVURMOUKJVCT-ROMHXKRMSA-N
MW579.98 g/mol
LogP3.20
Rot. Bonds5

About 1-[2-[(5Z)-5-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]-2-(2-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-2-oxoethyl]-1,3-diazinane-2,4,6-trione

1-[2-[(5Z)-5-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]-2-(2-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-2-oxoethyl]-1,3-diazinane-2,4,6-trione (PubChem CID 72722275) has the molecular formula C26H18ClN5O7S and a molecular weight of 579.98 g/mol. Its IUPAC name is 1-[2-[(5Z)-5-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]-2-(2-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-2-oxoethyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[2-[(5Z)-5-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]-2-(2-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-2-oxoethyl]-1,3-diazinane-2,4,6-trione
PubChem CID72722275
Molecular FormulaC26H18ClN5O7S
Molecular Weight579.98 g/mol
Exact Mass579.06
IUPAC Name1-[2-[(5Z)-5-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]-2-(2-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-2-oxoethyl]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc2nc(Cl)c(/C=C3\S/C(=N\c4ccccc4O)N(C(=O)CN4C(=O)CC(=O)NC4=O)C3=O)cc2c1
InChIInChI=1S/C26H18ClN5O7S/c1-39-15-6-7-16-13(9-15)8-14(23(27)28-16)10-19-24(37)32(26(40-19)29-17-4-2-3-5-18(17)33)22(36)12-31-21(35)11-20(34)30-25(31)38/h2-10,33H,11-12H2,1H3,(H,30,34,38)/b19-10-,29-26-
InChIKeyNAZVURMOUKJVCT-ROMHXKRMSA-N
XLogP3.20
TPSA158.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.98
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5Z)-5-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]-2-(2-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-2-oxoethyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-[2-[(5Z)-5-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]-2-(2-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-2-oxoethyl]-1,3-diazinane-2,4,6-trione (CID 72722275) is 1-[2-[(5Z)-5-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]-2-(2-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-2-oxoethyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-[2-[(5Z)-5-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]-2-(2-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-2-oxoethyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-[2-[(5Z)-5-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]-2-(2-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-2-oxoethyl]-1,3-diazinane-2,4,6-trione is COc1ccc2nc(Cl)c(/C=C3\S/C(=N\c4ccccc4O)N(C(=O)CN4C(=O)CC(=O)NC4=O)C3=O)cc2c1.
What is the InChIKey of 1-[2-[(5Z)-5-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]-2-(2-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-2-oxoethyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is NAZVURMOUKJVCT-ROMHXKRMSA-N. The full InChI is InChI=1S/C26H18ClN5O7S/c1-39-15-6-7-16-13(9-15)8-14(23(27)28-16)10-19-24(37)32(26(40-19)29-17-4-2-3-5-18(17)33)22(36)12-31-21(35)11-20(34)30-25(31)38/h2-10,33H,11-12H2,1H3,(H,30,34,38)/b19-10-,29-26-.
What are the key properties of 1-[2-[(5Z)-5-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]-2-(2-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-2-oxoethyl]-1,3-diazinane-2,4,6-trione?
1-[2-[(5Z)-5-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]-2-(2-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-2-oxoethyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 579.98 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5Z)-5-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]-2-(2-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-2-oxoethyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 72722275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).