2-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylphenoxy]acetic acid

C18H13NO4S3 — CID 139661406

IUPAC2-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylphenoxy]acetic acid
SMILESO=C(O)COc1ccc(Sc2ccc(C=C3SC(=S)NC3=O)cc2)cc1
InChIInChI=1S/C18H13NO4S3/c20-16(21)10-23-12-3-7-14(8-4-12)25-13-5-1-11(2-6-13)9-15-17(22)19-18(24)26-15/h1-9H,10H2,(H,20,21)(H,19,22,24)
InChIKeyGWOYJUFVXBXNLE-UHFFFAOYSA-N
MW403.51 g/mol
LogP3.79
Rot. Bonds6

About 2-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylphenoxy]acetic acid

2-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylphenoxy]acetic acid (PubChem CID 139661406) has the molecular formula C18H13NO4S3 and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylphenoxy]acetic acid
PubChem CID139661406
Molecular FormulaC18H13NO4S3
Molecular Weight403.51 g/mol
Exact Mass403.00
IUPAC Name2-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylphenoxy]acetic acid
SMILESO=C(O)COc1ccc(Sc2ccc(C=C3SC(=S)NC3=O)cc2)cc1
InChIInChI=1S/C18H13NO4S3/c20-16(21)10-23-12-3-7-14(8-4-12)25-13-5-1-11(2-6-13)9-15-17(22)19-18(24)26-15/h1-9H,10H2,(H,20,21)(H,19,22,24)
InChIKeyGWOYJUFVXBXNLE-UHFFFAOYSA-N
XLogP3.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 53.79
H-Bond Donors ≤ 52
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-(2-hydroxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 121003270
N-benzyl-2-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 51353661
2-[2-chloro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 1335970
2-[4-[[2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetyl]amino]phenoxy]acetic acid
CID 91755034
(5E)-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2277906
[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate
CID 1353629
2-[4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 135841235
(5Z)-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7946619
(5Z)-5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 66571880
(5Z)-5-[[4-[(2R)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1344651
N-(2,4-dimethylphenyl)-2-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 18808558
(5E)-5-[[4-(3-methylbutoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19201262

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylphenoxy]acetic acid (CID 139661406) is 2-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylphenoxy]acetic acid is O=C(O)COc1ccc(Sc2ccc(C=C3SC(=S)NC3=O)cc2)cc1.
What is the InChIKey of 2-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylphenoxy]acetic acid?
The InChIKey is GWOYJUFVXBXNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4S3/c20-16(21)10-23-12-3-7-14(8-4-12)25-13-5-1-11(2-6-13)9-15-17(22)19-18(24)26-15/h1-9H,10H2,(H,20,21)(H,19,22,24).
What are the key properties of 2-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylphenoxy]acetic acid?
2-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylphenoxy]acetic acid has a molecular weight of 403.51 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 139661406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).