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

C15H15BrN2O4S2 — CID 19581397

IUPAC2-[2-bromo-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
SMILESCCOc1cc(/C=C2/SC(=S)N(C)C2=O)cc(Br)c1OCC(N)=O
InChIInChI=1S/C15H15BrN2O4S2/c1-3-21-10-5-8(4-9(16)13(10)22-7-12(17)19)6-11-14(20)18(2)15(23)24-11/h4-6H,3,7H2,1-2H3,(H2,17,19)/b11-6+
InChIKeyZFYGHTOERDZJFF-IZZDOVSWSA-N
MW431.33 g/mol
LogP2.54
Rot. Bonds6

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

2-[2-bromo-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 19581397) has the molecular formula C15H15BrN2O4S2 and a molecular weight of 431.33 g/mol. Its IUPAC name is 2-[2-bromo-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[2-bromo-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
PubChem CID19581397
Molecular FormulaC15H15BrN2O4S2
Molecular Weight431.33 g/mol
Exact Mass429.97
IUPAC Name2-[2-bromo-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
SMILESCCOc1cc(/C=C2/SC(=S)N(C)C2=O)cc(Br)c1OCC(N)=O
InChIInChI=1S/C15H15BrN2O4S2/c1-3-21-10-5-8(4-9(16)13(10)22-7-12(17)19)6-11-14(20)18(2)15(23)24-11/h4-6H,3,7H2,1-2H3,(H2,17,19)/b11-6+
InChIKeyZFYGHTOERDZJFF-IZZDOVSWSA-N
XLogP2.54
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 52.54
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-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344742
(5E)-5-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2195775
2-[(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 6312899
(5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126335322
5-[[3-bromo-5-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3569460
methyl 2-[2-chloro-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 126352425
3-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 19198493
methyl 4-[(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199198
propyl 4-[(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199541
methyl 6-[(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19195902
2-[2-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]acetic acid
CID 126251329
6-[(5Z)-5-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 19195760

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The IUPAC name of 2-[2-bromo-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (CID 19581397) is 2-[2-bromo-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[2-bromo-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The canonical SMILES for 2-[2-bromo-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is CCOc1cc(/C=C2/SC(=S)N(C)C2=O)cc(Br)c1OCC(N)=O.
What is the InChIKey of 2-[2-bromo-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The InChIKey is ZFYGHTOERDZJFF-IZZDOVSWSA-N. The full InChI is InChI=1S/C15H15BrN2O4S2/c1-3-21-10-5-8(4-9(16)13(10)22-7-12(17)19)6-11-14(20)18(2)15(23)24-11/h4-6H,3,7H2,1-2H3,(H2,17,19)/b11-6+.
What are the key properties of 2-[2-bromo-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
2-[2-bromo-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 431.33 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 19581397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).