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

C19H16ClN3O3S — CID 137173965

IUPAC2-[4-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
SMILESCc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2ccc(OCC(N)=O)cc2)S1
InChIInChI=1S/C19H16ClN3O3S/c1-11-2-5-13(20)9-15(11)22-19-23-18(25)16(27-19)8-12-3-6-14(7-4-12)26-10-17(21)24/h2-9H,10H2,1H3,(H2,21,24)(H,22,23,25)/b16-8-
InChIKeyPJUXLWAWAPCCFH-PXNMLYILSA-N
MW401.88 g/mol
LogP3.40
Rot. Bonds5

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

2-[4-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 137173965) has the molecular formula C19H16ClN3O3S and a molecular weight of 401.88 g/mol. Its IUPAC name is 2-[4-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
PubChem CID137173965
Molecular FormulaC19H16ClN3O3S
Molecular Weight401.88 g/mol
Exact Mass401.06
IUPAC Name2-[4-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
SMILESCc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2ccc(OCC(N)=O)cc2)S1
InChIInChI=1S/C19H16ClN3O3S/c1-11-2-5-13(20)9-15(11)22-19-23-18(25)16(27-19)8-12-3-6-14(7-4-12)26-10-17(21)24/h2-9H,10H2,1H3,(H2,21,24)(H,22,23,25)/b16-8-
InChIKeyPJUXLWAWAPCCFH-PXNMLYILSA-N
XLogP3.40
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-2-(5-chloro-2-methylphenyl)imino-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137173634
2-[4-[[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 135423622
(5Z)-2-(5-chloro-2-methylphenyl)imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137162073
2-[2-bromo-4-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137162291
2-[4-[[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 135492698
(5E)-5-[(4-chlorophenyl)methylidene]-2-(2,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135563139
3-[[5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135483162
3-[[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135522824
(5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137140514
(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137162399
ethyl 2-[4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137129012
ethyl 2-[4-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137064803

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The IUPAC name of 2-[4-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 137173965) is 2-[4-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is Cc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2ccc(OCC(N)=O)cc2)S1.
What is the InChIKey of 2-[4-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The InChIKey is PJUXLWAWAPCCFH-PXNMLYILSA-N. The full InChI is InChI=1S/C19H16ClN3O3S/c1-11-2-5-13(20)9-15(11)22-19-23-18(25)16(27-19)8-12-3-6-14(7-4-12)26-10-17(21)24/h2-9H,10H2,1H3,(H2,21,24)(H,22,23,25)/b16-8-.
What are the key properties of 2-[4-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
2-[4-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 401.88 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 137173965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).