2-[4-chloro-2-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide

C18H13ClFN3O3S — CID 138388065

IUPAC2-[4-chloro-2-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
SMILES[H]/N=C1\NC(=O)/C(=C/c2cc(Cl)ccc2OCC(=O)Nc2ccc(F)cc2)S1
InChIInChI=1S/C18H13ClFN3O3S/c19-11-1-6-14(10(7-11)8-15-17(25)23-18(21)27-15)26-9-16(24)22-13-4-2-12(20)3-5-13/h1-8H,9H2,(H,22,24)(H2,21,23,25)/b15-8-
InChIKeyBGESJQNFOBXNTH-NVNXTCNLSA-N
MW405.84 g/mol
LogP3.64
Rot. Bonds5

About 2-[4-chloro-2-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide

2-[4-chloro-2-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 138388065) has the molecular formula C18H13ClFN3O3S and a molecular weight of 405.84 g/mol. Its IUPAC name is 2-[4-chloro-2-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-2-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
PubChem CID138388065
Molecular FormulaC18H13ClFN3O3S
Molecular Weight405.84 g/mol
Exact Mass405.04
IUPAC Name2-[4-chloro-2-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
SMILES[H]/N=C1\NC(=O)/C(=C/c2cc(Cl)ccc2OCC(=O)Nc2ccc(F)cc2)S1
InChIInChI=1S/C18H13ClFN3O3S/c19-11-1-6-14(10(7-11)8-15-17(25)23-18(21)27-15)26-9-16(24)22-13-4-2-12(20)3-5-13/h1-8H,9H2,(H,22,24)(H2,21,23,25)/b15-8-
InChIKeyBGESJQNFOBXNTH-NVNXTCNLSA-N
XLogP3.64
TPSA91.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_D(8)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 71962968
(5Z)-5-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792400
ethyl 2-[4-chloro-2-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 138388076
2-[4-chloro-2-[(Z)-[3-(4-fluorophenyl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 16633371
2-[4-chloro-2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 71962966
2-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 53448223
N-(4-hydroxyphenyl)-2-[4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 138388018
2-[4-chloro-2-[(Z)-(2-imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 16633143
2-[4-chloro-2-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide
CID 137018103
2-[4-chloro-2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 137073763
2-[4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-naphthalen-2-ylacetamide
CID 138387991
2-[4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 138388019

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-chloro-2-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide (CID 138388065) is 2-[4-chloro-2-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-chloro-2-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-chloro-2-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide is [H]/N=C1\NC(=O)/C(=C/c2cc(Cl)ccc2OCC(=O)Nc2ccc(F)cc2)S1.
What is the InChIKey of 2-[4-chloro-2-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The InChIKey is BGESJQNFOBXNTH-NVNXTCNLSA-N. The full InChI is InChI=1S/C18H13ClFN3O3S/c19-11-1-6-14(10(7-11)8-15-17(25)23-18(21)27-15)26-9-16(24)22-13-4-2-12(20)3-5-13/h1-8H,9H2,(H,22,24)(H2,21,23,25)/b15-8-.
What are the key properties of 2-[4-chloro-2-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
2-[4-chloro-2-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 405.84 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 138388065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).