2-[(5Z)-5-[[4-[1-cyclopropylpropyl(methyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C19H22N2O3S2 — CID 139939343

IUPAC2-[(5Z)-5-[[4-[1-cyclopropylpropyl(methyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCC(C1CC1)N(C)c1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C19H22N2O3S2/c1-3-15(13-6-7-13)20(2)14-8-4-12(5-9-14)10-16-18(24)21(11-17(22)23)19(25)26-16/h4-5,8-10,13,15H,3,6-7,11H2,1-2H3,(H,22,23)/b16-10-
InChIKeyJKBUQFPXWZEYMB-YBEGLDIGSA-N
MW390.53 g/mol
LogP3.60
Rot. Bonds7

About 2-[(5Z)-5-[[4-[1-cyclopropylpropyl(methyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[[4-[1-cyclopropylpropyl(methyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 139939343) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-[(5Z)-5-[[4-[1-cyclopropylpropyl(methyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[[4-[1-cyclopropylpropyl(methyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID139939343
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC Name2-[(5Z)-5-[[4-[1-cyclopropylpropyl(methyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCC(C1CC1)N(C)c1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C19H22N2O3S2/c1-3-15(13-6-7-13)20(2)14-8-4-12(5-9-14)10-16-18(24)21(11-17(22)23)19(25)26-16/h4-5,8-10,13,15H,3,6-7,11H2,1-2H3,(H,22,23)/b16-10-
InChIKeyJKBUQFPXWZEYMB-YBEGLDIGSA-N
XLogP3.60
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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

2-[5-[[4-[butyl(methyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 54415497
2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2787572
2-[(5Z)-4-oxo-5-[(4-propylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18754239
3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1416320
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205674
2-[4-oxo-5-[[4-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 90022837
2-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;N-methylmethanamine
CID 6447809
2-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2648223
2-[(5Z)-4-oxo-5-[[4-(4-propylpiperidin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 139939347
(2S)-2-[[2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 2320591
2-[[2-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 6385963
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

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[4-[1-cyclopropylpropyl(methyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[[4-[1-cyclopropylpropyl(methyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 139939343) is 2-[(5Z)-5-[[4-[1-cyclopropylpropyl(methyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[[4-[1-cyclopropylpropyl(methyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[[4-[1-cyclopropylpropyl(methyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCC(C1CC1)N(C)c1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1.
What is the InChIKey of 2-[(5Z)-5-[[4-[1-cyclopropylpropyl(methyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is JKBUQFPXWZEYMB-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c1-3-15(13-6-7-13)20(2)14-8-4-12(5-9-14)10-16-18(24)21(11-17(22)23)19(25)26-16/h4-5,8-10,13,15H,3,6-7,11H2,1-2H3,(H,22,23)/b16-10-.
What are the key properties of 2-[(5Z)-5-[[4-[1-cyclopropylpropyl(methyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[[4-[1-cyclopropylpropyl(methyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 390.53 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[4-[1-cyclopropylpropyl(methyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 139939343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).