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

C19H14BrClN2O3S2 — CID 18772982

IUPACN-(4-bromo-2-chlorophenyl)-2-[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
SMILESCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccc(Br)cc3Cl)cc2)SC1=S
InChIInChI=1S/C19H14BrClN2O3S2/c1-23-18(25)16(28-19(23)27)8-11-2-5-13(6-3-11)26-10-17(24)22-15-7-4-12(20)9-14(15)21/h2-9H,10H2,1H3,(H,22,24)/b16-8+
InChIKeyPDPIZYOSFXHVHX-LZYBPNLTSA-N
MW497.82 g/mol
LogP4.95
Rot. Bonds5

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

N-(4-bromo-2-chlorophenyl)-2-[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 18772982) has the molecular formula C19H14BrClN2O3S2 and a molecular weight of 497.82 g/mol. Its IUPAC name is N-(4-bromo-2-chlorophenyl)-2-[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-chlorophenyl)-2-[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
PubChem CID18772982
Molecular FormulaC19H14BrClN2O3S2
Molecular Weight497.82 g/mol
Exact Mass495.93
IUPAC NameN-(4-bromo-2-chlorophenyl)-2-[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
SMILESCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccc(Br)cc3Cl)cc2)SC1=S
InChIInChI=1S/C19H14BrClN2O3S2/c1-23-18(25)16(28-19(23)27)8-11-2-5-13(6-3-11)26-10-17(24)22-15-7-4-12(20)9-14(15)21/h2-9H,10H2,1H3,(H,22,24)/b16-8+
InChIKeyPDPIZYOSFXHVHX-LZYBPNLTSA-N
XLogP4.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.82
LogP ≤ 54.95
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-2,6-dimethylphenyl)-2-[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 18772962
N-(2-fluorophenyl)-2-[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 18808331
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-(4-bromo-2-methylphenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 162653715
N-(2,4-dichlorophenyl)-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 4762860
5-[(4-bromophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1353884
N-(4-bromo-2-chlorophenyl)-2-[4-(methylamino)phenoxy]acetamide
CID 61028460
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
2-chloro-4-methyl-N-[(5Z)-5-[[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126168822
N-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 3388726

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-chlorophenyl)-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-chlorophenyl)-2-[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (CID 18772982) is N-(4-bromo-2-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-2-[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is CN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccc(Br)cc3Cl)cc2)SC1=S.
What is the InChIKey of N-(4-bromo-2-chlorophenyl)-2-[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The InChIKey is PDPIZYOSFXHVHX-LZYBPNLTSA-N. The full InChI is InChI=1S/C19H14BrClN2O3S2/c1-23-18(25)16(28-19(23)27)8-11-2-5-13(6-3-11)26-10-17(24)22-15-7-4-12(20)9-14(15)21/h2-9H,10H2,1H3,(H,22,24)/b16-8+.
What are the key properties of N-(4-bromo-2-chlorophenyl)-2-[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
N-(4-bromo-2-chlorophenyl)-2-[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 497.82 g/mol, XLogP of 4.95, 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-chlorophenyl)-2-[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 18772982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).