2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

C17H12ClNO5S2 — CID 2176809

IUPAC2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc1Cl
InChIInChI=1S/C17H12ClNO5S2/c18-12-6-10(3-4-13(12)24-9-15(20)21)7-14-16(22)19(17(25)26-14)8-11-2-1-5-23-11/h1-7H,8-9H2,(H,20,21)/b14-7-
InChIKeyDHYOCIPWQLARGH-AUWJEWJLSA-N
MW409.87 g/mol
LogP3.80
Rot. Bonds6

About 2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 2176809) has the molecular formula C17H12ClNO5S2 and a molecular weight of 409.87 g/mol. Its IUPAC name is 2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID2176809
Molecular FormulaC17H12ClNO5S2
Molecular Weight409.87 g/mol
Exact Mass408.98
IUPAC Name2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc1Cl
InChIInChI=1S/C17H12ClNO5S2/c18-12-6-10(3-4-13(12)24-9-15(20)21)7-14-16(22)19(17(25)26-14)8-11-2-1-5-23-11/h1-7H,8-9H2,(H,20,21)/b14-7-
InChIKeyDHYOCIPWQLARGH-AUWJEWJLSA-N
XLogP3.80
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 53.80
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

(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6281310
N-(2,4-dichlorophenyl)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 126275088
N-(3-chloro-4-methylphenyl)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 126274697
(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1298475
3-[3-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27413785
N-(3-chloro-4-fluorophenyl)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 126270234
5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4760617
2-[2-ethoxy-4-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43863572
5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4760618
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6205018
2-[2-chloro-6-ethoxy-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126272538
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136310

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 2176809) is 2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc1Cl.
What is the InChIKey of 2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is DHYOCIPWQLARGH-AUWJEWJLSA-N. The full InChI is InChI=1S/C17H12ClNO5S2/c18-12-6-10(3-4-13(12)24-9-15(20)21)7-14-16(22)19(17(25)26-14)8-11-2-1-5-23-11/h1-7H,8-9H2,(H,20,21)/b14-7-.
What are the key properties of 2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 409.87 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 2176809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).