(5Z)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C24H17I2NO2S2 — CID 126356044

IUPAC(5Z)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)/C(=C/c3cc(I)c(OCc4ccccc4)c(I)c3)SC2=S)cc1
InChIInChI=1S/C24H17I2NO2S2/c1-15-7-9-18(10-8-15)27-23(28)21(31-24(27)30)13-17-11-19(25)22(20(26)12-17)29-14-16-5-3-2-4-6-16/h2-13H,14H2,1H3/b21-13-
InChIKeyRIXXTFYQGZFDFA-BKUYFWCQSA-N
MW669.35 g/mol
LogP7.19
Rot. Bonds5

About (5Z)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126356044) has the molecular formula C24H17I2NO2S2 and a molecular weight of 669.35 g/mol. Its IUPAC name is (5Z)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126356044
Molecular FormulaC24H17I2NO2S2
Molecular Weight669.35 g/mol
Exact Mass668.88
IUPAC Name(5Z)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)/C(=C/c3cc(I)c(OCc4ccccc4)c(I)c3)SC2=S)cc1
InChIInChI=1S/C24H17I2NO2S2/c1-15-7-9-18(10-8-15)27-23(28)21(31-24(27)30)13-17-11-19(25)22(20(26)12-17)29-14-16-5-3-2-4-6-16/h2-13H,14H2,1H3/b21-13-
InChIKeyRIXXTFYQGZFDFA-BKUYFWCQSA-N
XLogP7.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.35
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6384490
5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4296487
(5Z)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2297427
(5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336950
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126335639
(5E)-3-(3-bromophenyl)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126204954
(5Z)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126352909
(5Z)-3-(4-bromo-3-chlorophenyl)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126203264
(5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2202248
(5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126071856
methyl 2-[2-iodo-6-methoxy-4-[(E)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126339024
3-(4-ethylphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514540

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126356044) is (5Z)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(N2C(=O)/C(=C/c3cc(I)c(OCc4ccccc4)c(I)c3)SC2=S)cc1.
What is the InChIKey of (5Z)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RIXXTFYQGZFDFA-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H17I2NO2S2/c1-15-7-9-18(10-8-15)27-23(28)21(31-24(27)30)13-17-11-19(25)22(20(26)12-17)29-14-16-5-3-2-4-6-16/h2-13H,14H2,1H3/b21-13-.
What are the key properties of (5Z)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 669.35 g/mol, XLogP of 7.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126356044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).