N-(4-bromo-2,6-dimethylphenyl)-2-[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

C21H19BrN2O3S2 — CID 18772962

IUPACN-(4-bromo-2,6-dimethylphenyl)-2-[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
SMILESCc1cc(Br)cc(C)c1NC(=O)COc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1
InChIInChI=1S/C21H19BrN2O3S2/c1-12-8-15(22)9-13(2)19(12)23-18(25)11-27-16-6-4-14(5-7-16)10-17-20(26)24(3)21(28)29-17/h4-10H,11H2,1-3H3,(H,23,25)/b17-10+
InChIKeyXTGFEVZOJFEYIG-LICLKQGHSA-N
MW491.43 g/mol
LogP4.91
Rot. Bonds5

About N-(4-bromo-2,6-dimethylphenyl)-2-[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

N-(4-bromo-2,6-dimethylphenyl)-2-[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 18772962) has the molecular formula C21H19BrN2O3S2 and a molecular weight of 491.43 g/mol. Its IUPAC name is N-(4-bromo-2,6-dimethylphenyl)-2-[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2,6-dimethylphenyl)-2-[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
PubChem CID18772962
Molecular FormulaC21H19BrN2O3S2
Molecular Weight491.43 g/mol
Exact Mass490.00
IUPAC NameN-(4-bromo-2,6-dimethylphenyl)-2-[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
SMILESCc1cc(Br)cc(C)c1NC(=O)COc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1
InChIInChI=1S/C21H19BrN2O3S2/c1-12-8-15(22)9-13(2)19(12)23-18(25)11-27-16-6-4-14(5-7-16)10-17-20(26)24(3)21(28)29-17/h4-10H,11H2,1-3H3,(H,23,25)/b17-10+
InChIKeyXTGFEVZOJFEYIG-LICLKQGHSA-N
XLogP4.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.43
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-bromo-2-chlorophenyl)-2-[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 18772982
2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
CID 126262012
3-[(5Z)-5-[[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 126260129
methyl 2-[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 44615946
methyl 2-[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 34310185
2-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 3411571
N-(2-fluorophenyl)-2-[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 18808331
N-(4-bromo-2,6-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 126245749
2-[4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
CID 126260521
N-(2,6-dimethylphenyl)-2-[4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126268716
2-[5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 4526574
(5E)-5-[[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 46498387

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-2-[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-2-[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (CID 18772962) is N-(4-bromo-2,6-dimethylphenyl)-2-[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.
What is the SMILES notation for N-(4-bromo-2,6-dimethylphenyl)-2-[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The canonical SMILES for N-(4-bromo-2,6-dimethylphenyl)-2-[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is Cc1cc(Br)cc(C)c1NC(=O)COc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1.
What is the InChIKey of N-(4-bromo-2,6-dimethylphenyl)-2-[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The InChIKey is XTGFEVZOJFEYIG-LICLKQGHSA-N. The full InChI is InChI=1S/C21H19BrN2O3S2/c1-12-8-15(22)9-13(2)19(12)23-18(25)11-27-16-6-4-14(5-7-16)10-17-20(26)24(3)21(28)29-17/h4-10H,11H2,1-3H3,(H,23,25)/b17-10+.
What are the key properties of N-(4-bromo-2,6-dimethylphenyl)-2-[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
N-(4-bromo-2,6-dimethylphenyl)-2-[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 491.43 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,6-dimethylphenyl)-2-[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 18772962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).