(2S)-2-[(5Z)-5-[(5-chloro-8-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid

C19H17ClN2O4S2 — CID 94545296

IUPAC(2S)-2-[(5Z)-5-[(5-chloro-8-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
SMILESCOc1ccc(Cl)c2ccc(/C=C3\SC(=S)N([C@H](C(=O)O)C(C)C)C3=O)nc12
InChIInChI=1S/C19H17ClN2O4S2/c1-9(2)16(18(24)25)22-17(23)14(28-19(22)27)8-10-4-5-11-12(20)6-7-13(26-3)15(11)21-10/h4-9,16H,1-3H3,(H,24,25)/b14-8-/t16-/m0/s1
InChIKeyRHFBJJRBXZQROT-VCHSTOLQSA-N
MW436.94 g/mol
LogP4.21
Rot. Bonds5

About (2S)-2-[(5Z)-5-[(5-chloro-8-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid

(2S)-2-[(5Z)-5-[(5-chloro-8-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid (PubChem CID 94545296) has the molecular formula C19H17ClN2O4S2 and a molecular weight of 436.94 g/mol. Its IUPAC name is (2S)-2-[(5Z)-5-[(5-chloro-8-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5Z)-5-[(5-chloro-8-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
PubChem CID94545296
Molecular FormulaC19H17ClN2O4S2
Molecular Weight436.94 g/mol
Exact Mass436.03
IUPAC Name(2S)-2-[(5Z)-5-[(5-chloro-8-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
SMILESCOc1ccc(Cl)c2ccc(/C=C3\SC(=S)N([C@H](C(=O)O)C(C)C)C3=O)nc12
InChIInChI=1S/C19H17ClN2O4S2/c1-9(2)16(18(24)25)22-17(23)14(28-19(22)27)8-10-4-5-11-12(20)6-7-13(26-3)15(11)21-10/h4-9,16H,1-3H3,(H,24,25)/b14-8-/t16-/m0/s1
InChIKeyRHFBJJRBXZQROT-VCHSTOLQSA-N
XLogP4.21
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 54.21
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

5-[(5-chloro-8-methoxyquinolin-2-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71825401
2-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
CID 2769891
3-methyl-2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 3847095
(2S)-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
CID 7514088
(2R)-2-[(5E)-5-[[3-methoxy-4-[(2S)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
CID 98160149
(2S)-3-methyl-2-[(5E)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 1350792
2-[5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
CID 5171299
(2S,3R)-2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid
CID 7656347
(2S,3R)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid
CID 7656855
(2R,3R)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid
CID 7656860
3-methyl-2-[4-oxo-5-(quinolin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 71965427
3-methyl-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 5340414

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5Z)-5-[(5-chloro-8-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(5Z)-5-[(5-chloro-8-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid (CID 94545296) is (2S)-2-[(5Z)-5-[(5-chloro-8-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(5Z)-5-[(5-chloro-8-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(5Z)-5-[(5-chloro-8-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid is COc1ccc(Cl)c2ccc(/C=C3\SC(=S)N([C@H](C(=O)O)C(C)C)C3=O)nc12.
What is the InChIKey of (2S)-2-[(5Z)-5-[(5-chloro-8-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid?
The InChIKey is RHFBJJRBXZQROT-VCHSTOLQSA-N. The full InChI is InChI=1S/C19H17ClN2O4S2/c1-9(2)16(18(24)25)22-17(23)14(28-19(22)27)8-10-4-5-11-12(20)6-7-13(26-3)15(11)21-10/h4-9,16H,1-3H3,(H,24,25)/b14-8-/t16-/m0/s1.
What are the key properties of (2S)-2-[(5Z)-5-[(5-chloro-8-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid?
(2S)-2-[(5Z)-5-[(5-chloro-8-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid has a molecular weight of 436.94 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5Z)-5-[(5-chloro-8-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid is sourced from PubChem (CID 94545296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).