(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2-chlorophenyl)-2-hydroxyethylidene]thiourea

C17H12Cl2N4O2S — CID 135521354

IUPAC(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2-chlorophenyl)-2-hydroxyethylidene]thiourea
SMILESNC(=S)/N=C(\c1nc2ccc(Cl)cc2[nH]c1=O)C(O)c1ccccc1Cl
InChIInChI=1S/C17H12Cl2N4O2S/c18-8-5-6-11-12(7-8)22-16(25)14(21-11)13(23-17(20)26)15(24)9-3-1-2-4-10(9)19/h1-7,15,24H,(H2,20,26)(H,22,25)/b23-13+
InChIKeyXOPCLDNNUHWGRY-YDZHTSKRSA-N
MW407.28 g/mol
LogP3.00
Rot. Bonds3

About (E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2-chlorophenyl)-2-hydroxyethylidene]thiourea

(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2-chlorophenyl)-2-hydroxyethylidene]thiourea (PubChem CID 135521354) has the molecular formula C17H12Cl2N4O2S and a molecular weight of 407.28 g/mol. Its IUPAC name is (E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2-chlorophenyl)-2-hydroxyethylidene]thiourea.

Molecular Properties

Compound Name(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2-chlorophenyl)-2-hydroxyethylidene]thiourea
PubChem CID135521354
Molecular FormulaC17H12Cl2N4O2S
Molecular Weight407.28 g/mol
Exact Mass406.01
IUPAC Name(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2-chlorophenyl)-2-hydroxyethylidene]thiourea
SMILESNC(=S)/N=C(\c1nc2ccc(Cl)cc2[nH]c1=O)C(O)c1ccccc1Cl
InChIInChI=1S/C17H12Cl2N4O2S/c18-8-5-6-11-12(7-8)22-16(25)14(21-11)13(23-17(20)26)15(24)9-3-1-2-4-10(9)19/h1-7,15,24H,(H2,20,26)(H,22,25)/b23-13+
InChIKeyXOPCLDNNUHWGRY-YDZHTSKRSA-N
XLogP3.00
TPSA104.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2-chlorophenyl)-2-hydroxyethylidene]thiourea?
The IUPAC name of (E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2-chlorophenyl)-2-hydroxyethylidene]thiourea (CID 135521354) is (E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2-chlorophenyl)-2-hydroxyethylidene]thiourea.
What is the SMILES notation for (E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2-chlorophenyl)-2-hydroxyethylidene]thiourea?
The canonical SMILES for (E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2-chlorophenyl)-2-hydroxyethylidene]thiourea is NC(=S)/N=C(\c1nc2ccc(Cl)cc2[nH]c1=O)C(O)c1ccccc1Cl.
What is the InChIKey of (E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2-chlorophenyl)-2-hydroxyethylidene]thiourea?
The InChIKey is XOPCLDNNUHWGRY-YDZHTSKRSA-N. The full InChI is InChI=1S/C17H12Cl2N4O2S/c18-8-5-6-11-12(7-8)22-16(25)14(21-11)13(23-17(20)26)15(24)9-3-1-2-4-10(9)19/h1-7,15,24H,(H2,20,26)(H,22,25)/b23-13+.
What are the key properties of (E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2-chlorophenyl)-2-hydroxyethylidene]thiourea?
(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2-chlorophenyl)-2-hydroxyethylidene]thiourea has a molecular weight of 407.28 g/mol, XLogP of 3.00, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2-chlorophenyl)-2-hydroxyethylidene]thiourea is sourced from PubChem (CID 135521354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).