(5E)-3-acetyl-5-[[2-(4-chlorophenyl)sulfanyl-6-methoxyquinolin-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one

C22H16ClN3O3S2 — CID 17101168

IUPAC(5E)-3-acetyl-5-[[2-(4-chlorophenyl)sulfanyl-6-methoxyquinolin-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\S/C(=C/c2cc3cc(OC)ccc3nc2Sc2ccc(Cl)cc2)C(=O)N1C(C)=O
InChIInChI=1S/C22H16ClN3O3S2/c1-12(27)26-21(28)19(31-22(26)24)11-14-9-13-10-16(29-2)5-8-18(13)25-20(14)30-17-6-3-15(23)4-7-17/h3-11,24H,1-2H3/b19-11+,24-22-
InChIKeyMONWNTPLVBABOT-MSBDOUPJSA-N
MW469.98 g/mol
LogP5.45
Rot. Bonds4

About (5E)-3-acetyl-5-[[2-(4-chlorophenyl)sulfanyl-6-methoxyquinolin-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one

(5E)-3-acetyl-5-[[2-(4-chlorophenyl)sulfanyl-6-methoxyquinolin-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one (PubChem CID 17101168) has the molecular formula C22H16ClN3O3S2 and a molecular weight of 469.98 g/mol. Its IUPAC name is (5E)-3-acetyl-5-[[2-(4-chlorophenyl)sulfanyl-6-methoxyquinolin-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-acetyl-5-[[2-(4-chlorophenyl)sulfanyl-6-methoxyquinolin-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
PubChem CID17101168
Molecular FormulaC22H16ClN3O3S2
Molecular Weight469.98 g/mol
Exact Mass469.03
IUPAC Name(5E)-3-acetyl-5-[[2-(4-chlorophenyl)sulfanyl-6-methoxyquinolin-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\S/C(=C/c2cc3cc(OC)ccc3nc2Sc2ccc(Cl)cc2)C(=O)N1C(C)=O
InChIInChI=1S/C22H16ClN3O3S2/c1-12(27)26-21(28)19(31-22(26)24)11-14-9-13-10-16(29-2)5-8-18(13)25-20(14)30-17-6-3-15(23)4-7-17/h3-11,24H,1-2H3/b19-11+,24-22-
InChIKeyMONWNTPLVBABOT-MSBDOUPJSA-N
XLogP5.45
TPSA83.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.98
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 (5E)-3-acetyl-5-[[2-(4-chlorophenyl)sulfanyl-6-methoxyquinolin-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-acetyl-5-[[2-(4-chlorophenyl)sulfanyl-6-methoxyquinolin-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one (CID 17101168) is (5E)-3-acetyl-5-[[2-(4-chlorophenyl)sulfanyl-6-methoxyquinolin-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-acetyl-5-[[2-(4-chlorophenyl)sulfanyl-6-methoxyquinolin-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-acetyl-5-[[2-(4-chlorophenyl)sulfanyl-6-methoxyquinolin-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\S/C(=C/c2cc3cc(OC)ccc3nc2Sc2ccc(Cl)cc2)C(=O)N1C(C)=O.
What is the InChIKey of (5E)-3-acetyl-5-[[2-(4-chlorophenyl)sulfanyl-6-methoxyquinolin-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is MONWNTPLVBABOT-MSBDOUPJSA-N. The full InChI is InChI=1S/C22H16ClN3O3S2/c1-12(27)26-21(28)19(31-22(26)24)11-14-9-13-10-16(29-2)5-8-18(13)25-20(14)30-17-6-3-15(23)4-7-17/h3-11,24H,1-2H3/b19-11+,24-22-.
What are the key properties of (5E)-3-acetyl-5-[[2-(4-chlorophenyl)sulfanyl-6-methoxyquinolin-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one?
(5E)-3-acetyl-5-[[2-(4-chlorophenyl)sulfanyl-6-methoxyquinolin-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 469.98 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-acetyl-5-[[2-(4-chlorophenyl)sulfanyl-6-methoxyquinolin-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 17101168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).