[3-[3-[4-chloro-N-(1,3-thiazol-2-yl)anilino]-3-oxopropyl]phenyl] butanoate

C22H21ClN2O3S — CID 123698364

IUPAC[3-[3-[4-chloro-N-(1,3-thiazol-2-yl)anilino]-3-oxopropyl]phenyl] butanoate
SMILESCCCC(=O)Oc1cccc(CCC(=O)N(c2ccc(Cl)cc2)c2nccs2)c1
InChIInChI=1S/C22H21ClN2O3S/c1-2-4-21(27)28-19-6-3-5-16(15-19)7-12-20(26)25(22-24-13-14-29-22)18-10-8-17(23)9-11-18/h3,5-6,8-11,13-15H,2,4,7,12H2,1H3
InChIKeyRAZYASSVMVZPEQ-UHFFFAOYSA-N
MW428.94 g/mol
LogP5.80
Rot. Bonds8

About [3-[3-[4-chloro-N-(1,3-thiazol-2-yl)anilino]-3-oxopropyl]phenyl] butanoate

[3-[3-[4-chloro-N-(1,3-thiazol-2-yl)anilino]-3-oxopropyl]phenyl] butanoate (PubChem CID 123698364) has the molecular formula C22H21ClN2O3S and a molecular weight of 428.94 g/mol. Its IUPAC name is [3-[3-[4-chloro-N-(1,3-thiazol-2-yl)anilino]-3-oxopropyl]phenyl] butanoate.

Molecular Properties

Compound Name[3-[3-[4-chloro-N-(1,3-thiazol-2-yl)anilino]-3-oxopropyl]phenyl] butanoate
PubChem CID123698364
Molecular FormulaC22H21ClN2O3S
Molecular Weight428.94 g/mol
Exact Mass428.10
IUPAC Name[3-[3-[4-chloro-N-(1,3-thiazol-2-yl)anilino]-3-oxopropyl]phenyl] butanoate
SMILESCCCC(=O)Oc1cccc(CCC(=O)N(c2ccc(Cl)cc2)c2nccs2)c1
InChIInChI=1S/C22H21ClN2O3S/c1-2-4-21(27)28-19-6-3-5-16(15-19)7-12-20(26)25(22-24-13-14-29-22)18-10-8-17(23)9-11-18/h3,5-6,8-11,13-15H,2,4,7,12H2,1H3
InChIKeyRAZYASSVMVZPEQ-UHFFFAOYSA-N
XLogP5.80
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.94
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[3-[4-chloro-N-(1,3-thiazol-2-yl)anilino]-3-oxopropyl]phenyl] butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-chlorophenyl) 3-(3-chlorophenyl)propanoate
CID 1407466
[3-(2-methylsulfonyloxyethyl)phenyl] butanoate
CID 91597775
2-(3-methoxyphenyl)-N-methyl-N-(1,3-thiazol-2-yl)acetamide
CID 110723395
(3-pentylphenyl) octanoate;hydrobromide
CID 174977807
(3-propylphenyl) acetate
CID 44589271
3-chloro-N-methyl-N-(1,3-thiazol-2-yl)benzamide
CID 110723358
N-(4-chlorophenyl)-N-[(4R)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]-3-(3-methylphenoxy)propanamide
CID 2497344
ethyl 3-[4-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,5-difluorophenyl]propanoate
CID 23136377
(3-iodophenyl) butanoate
CID 613173
N,N-dimethyl-5-(3-propylphenoxy)pentanamide
CID 173258398
[3-(2-amino-2-methylpropyl)phenyl] 3-phenylpropanoate
CID 91017548
[3-(hydroxymethyl)phenyl] pentanoate
CID 156905609

Frequently Asked Questions

What is the IUPAC name of [3-[3-[4-chloro-N-(1,3-thiazol-2-yl)anilino]-3-oxopropyl]phenyl] butanoate?
The IUPAC name of [3-[3-[4-chloro-N-(1,3-thiazol-2-yl)anilino]-3-oxopropyl]phenyl] butanoate (CID 123698364) is [3-[3-[4-chloro-N-(1,3-thiazol-2-yl)anilino]-3-oxopropyl]phenyl] butanoate.
What is the SMILES notation for [3-[3-[4-chloro-N-(1,3-thiazol-2-yl)anilino]-3-oxopropyl]phenyl] butanoate?
The canonical SMILES for [3-[3-[4-chloro-N-(1,3-thiazol-2-yl)anilino]-3-oxopropyl]phenyl] butanoate is CCCC(=O)Oc1cccc(CCC(=O)N(c2ccc(Cl)cc2)c2nccs2)c1.
What is the InChIKey of [3-[3-[4-chloro-N-(1,3-thiazol-2-yl)anilino]-3-oxopropyl]phenyl] butanoate?
The InChIKey is RAZYASSVMVZPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3S/c1-2-4-21(27)28-19-6-3-5-16(15-19)7-12-20(26)25(22-24-13-14-29-22)18-10-8-17(23)9-11-18/h3,5-6,8-11,13-15H,2,4,7,12H2,1H3.
What are the key properties of [3-[3-[4-chloro-N-(1,3-thiazol-2-yl)anilino]-3-oxopropyl]phenyl] butanoate?
[3-[3-[4-chloro-N-(1,3-thiazol-2-yl)anilino]-3-oxopropyl]phenyl] butanoate has a molecular weight of 428.94 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[4-chloro-N-(1,3-thiazol-2-yl)anilino]-3-oxopropyl]phenyl] butanoate is sourced from PubChem (CID 123698364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).