2-[(5Z)-5-[[4-[(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)methyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C20H17N5O4S3 — CID 164804716

IUPAC2-[(5Z)-5-[[4-[(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)methyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCn1c(=S)c2c(ncn2Cc2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)cc2)n(C)c1=O
InChIInChI=1S/C20H17N5O4S3/c1-22-16-15(18(30)23(2)19(22)29)24(10-21-16)8-12-5-3-11(4-6-12)7-13-17(28)25(9-14(26)27)20(31)32-13/h3-7,10H,8-9H2,1-2H3,(H,26,27)/b13-7-
InChIKeyOQXZDLBJBCMKEE-QPEQYQDCSA-N
MW487.59 g/mol
LogP2.14
Rot. Bonds5

About 2-[(5Z)-5-[[4-[(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)methyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[[4-[(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)methyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 164804716) has the molecular formula C20H17N5O4S3 and a molecular weight of 487.59 g/mol. Its IUPAC name is 2-[(5Z)-5-[[4-[(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)methyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[[4-[(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)methyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID164804716
Molecular FormulaC20H17N5O4S3
Molecular Weight487.59 g/mol
Exact Mass487.04
IUPAC Name2-[(5Z)-5-[[4-[(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)methyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCn1c(=S)c2c(ncn2Cc2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)cc2)n(C)c1=O
InChIInChI=1S/C20H17N5O4S3/c1-22-16-15(18(30)23(2)19(22)29)24(10-21-16)8-12-5-3-11(4-6-12)7-13-17(28)25(9-14(26)27)20(31)32-13/h3-7,10H,8-9H2,1-2H3,(H,26,27)/b13-7-
InChIKeyOQXZDLBJBCMKEE-QPEQYQDCSA-N
XLogP2.14
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

2-[(5Z)-4-oxo-5-[(4-propylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18754239
2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2787572
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205674
2-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2648223
2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;1,3,7-trimethylpurine-2,6-dione
CID 139203744
2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 45054032
7-(2-hydroxyprop-2-enyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one
CID 165086575
3-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1201121
2-[(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1327381
3-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 126106033
(5E)-5-[(4-ethylphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6368996
3-benzyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2914071

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[4-[(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)methyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[[4-[(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)methyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 164804716) is 2-[(5Z)-5-[[4-[(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)methyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[[4-[(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)methyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[[4-[(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)methyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is Cn1c(=S)c2c(ncn2Cc2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)cc2)n(C)c1=O.
What is the InChIKey of 2-[(5Z)-5-[[4-[(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)methyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is OQXZDLBJBCMKEE-QPEQYQDCSA-N. The full InChI is InChI=1S/C20H17N5O4S3/c1-22-16-15(18(30)23(2)19(22)29)24(10-21-16)8-12-5-3-11(4-6-12)7-13-17(28)25(9-14(26)27)20(31)32-13/h3-7,10H,8-9H2,1-2H3,(H,26,27)/b13-7-.
What are the key properties of 2-[(5Z)-5-[[4-[(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)methyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[[4-[(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)methyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 487.59 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[4-[(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)methyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 164804716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).