2-[(5E)-5-[(4-chloro-6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C16H11ClN2O4S2 — CID 17129594

IUPAC2-[(5E)-5-[(4-chloro-6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCOc1ccc2nc(/C=C3/SC(=S)N(CC(=O)O)C3=O)cc(Cl)c2c1
InChIInChI=1S/C16H11ClN2O4S2/c1-23-9-2-3-12-10(6-9)11(17)4-8(18-12)5-13-15(22)19(7-14(20)21)16(24)25-13/h2-6H,7H2,1H3,(H,20,21)/b13-5+
InChIKeyPDXRYXUSUOIVLK-WLRTZDKTSA-N
MW394.86 g/mol
LogP3.18
Rot. Bonds4

About 2-[(5E)-5-[(4-chloro-6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[(4-chloro-6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 17129594) has the molecular formula C16H11ClN2O4S2 and a molecular weight of 394.86 g/mol. Its IUPAC name is 2-[(5E)-5-[(4-chloro-6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-5-[(4-chloro-6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID17129594
Molecular FormulaC16H11ClN2O4S2
Molecular Weight394.86 g/mol
Exact Mass393.98
IUPAC Name2-[(5E)-5-[(4-chloro-6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCOc1ccc2nc(/C=C3/SC(=S)N(CC(=O)O)C3=O)cc(Cl)c2c1
InChIInChI=1S/C16H11ClN2O4S2/c1-23-9-2-3-12-10(6-9)11(17)4-8(18-12)5-13-15(22)19(7-14(20)21)16(24)25-13/h2-6H,7H2,1H3,(H,20,21)/b13-5+
InChIKeyPDXRYXUSUOIVLK-WLRTZDKTSA-N
XLogP3.18
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(4-chloro-6-methoxyquinolin-2-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17129578
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205674
2-[(5Z)-5-[[1-(4-methoxyphenyl)triazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 25171598
(5Z)-3-benzyl-5-[(6-methoxyquinolin-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 46859336
(5Z)-5-[(6-methoxyquinolin-2-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 46924360
2-[(5E)-5-[[4-[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 174918304
2-[(5E)-5-[[6-(4-methoxy-N-(4-methoxyphenyl)anilino)naphthalen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 163891595
4-[5-[(2-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 78652966
2-[5-[(5-methyl-1,2-oxazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 54200355
(5E)-5-[(4-chloroquinolin-2-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17129577
2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2769999
5-[(2,4-dichlorophenyl)methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515022

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(4-chloro-6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-5-[(4-chloro-6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 17129594) is 2-[(5E)-5-[(4-chloro-6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-5-[(4-chloro-6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-5-[(4-chloro-6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is COc1ccc2nc(/C=C3/SC(=S)N(CC(=O)O)C3=O)cc(Cl)c2c1.
What is the InChIKey of 2-[(5E)-5-[(4-chloro-6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is PDXRYXUSUOIVLK-WLRTZDKTSA-N. The full InChI is InChI=1S/C16H11ClN2O4S2/c1-23-9-2-3-12-10(6-9)11(17)4-8(18-12)5-13-15(22)19(7-14(20)21)16(24)25-13/h2-6H,7H2,1H3,(H,20,21)/b13-5+.
What are the key properties of 2-[(5E)-5-[(4-chloro-6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-5-[(4-chloro-6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 394.86 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(4-chloro-6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 17129594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).