2-[2-chloro-4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide

C27H22ClFN2O4S2 — CID 126226760

IUPAC2-[2-chloro-4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
SMILESCOc1cc(/C=C2\SC(=S)N(c3ccc(C)cc3C)C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1F
InChIInChI=1S/C27H22ClFN2O4S2/c1-15-8-9-21(16(2)10-15)31-26(33)23(37-27(31)36)13-17-11-18(28)25(22(12-17)34-3)35-14-24(32)30-20-7-5-4-6-19(20)29/h4-13H,14H2,1-3H3,(H,30,32)/b23-13-
InChIKeyBNHAARYKGTYEKG-QRVIBDJDSA-N
MW557.07 g/mol
LogP6.53
Rot. Bonds7

About 2-[2-chloro-4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide

2-[2-chloro-4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126226760) has the molecular formula C27H22ClFN2O4S2 and a molecular weight of 557.07 g/mol. Its IUPAC name is 2-[2-chloro-4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-chloro-4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
PubChem CID126226760
Molecular FormulaC27H22ClFN2O4S2
Molecular Weight557.07 g/mol
Exact Mass556.07
IUPAC Name2-[2-chloro-4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
SMILESCOc1cc(/C=C2\SC(=S)N(c3ccc(C)cc3C)C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1F
InChIInChI=1S/C27H22ClFN2O4S2/c1-15-8-9-21(16(2)10-15)31-26(33)23(37-27(31)36)13-17-11-18(28)25(22(12-17)34-3)35-14-24(32)30-20-7-5-4-6-19(20)29/h4-13H,14H2,1-3H3,(H,30,32)/b23-13-
InChIKeyBNHAARYKGTYEKG-QRVIBDJDSA-N
XLogP6.53
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.07
LogP ≤ 56.53
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

N-(3-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 126228855
2-[2-bromo-4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide
CID 126238276
2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
CID 126258594
2-[2-chloro-4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(4-ethylphenyl)acetamide
CID 126248834
2-[4-[(E)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126338741
N-(2,3-dichlorophenyl)-2-[2-methoxy-4-[(Z)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126245437
2-[2-chloro-4-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126237047
2-[2-chloro-4-[(Z)-[3-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide
CID 126272606
N-(3-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide
CID 126261151
2-[2-chloro-6-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126239968
2-[[2-chloro-4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile
CID 126336181
N-(2,4-dichlorophenyl)-2-[2-methoxy-4-[(Z)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126247672

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[2-chloro-4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide (CID 126226760) is 2-[2-chloro-4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-chloro-4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-chloro-4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide is COc1cc(/C=C2\SC(=S)N(c3ccc(C)cc3C)C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1F.
What is the InChIKey of 2-[2-chloro-4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide?
The InChIKey is BNHAARYKGTYEKG-QRVIBDJDSA-N. The full InChI is InChI=1S/C27H22ClFN2O4S2/c1-15-8-9-21(16(2)10-15)31-26(33)23(37-27(31)36)13-17-11-18(28)25(22(12-17)34-3)35-14-24(32)30-20-7-5-4-6-19(20)29/h4-13H,14H2,1-3H3,(H,30,32)/b23-13-.
What are the key properties of 2-[2-chloro-4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide?
2-[2-chloro-4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 557.07 g/mol, XLogP of 6.53, 7 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-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126226760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).