[3-[[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]carbamoyl]phenyl] acetate

C24H17ClN2O3S — CID 108770246

IUPAC[3-[[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2cccc(-c3csc(-c4ccccc4Cl)n3)c2)c1
InChIInChI=1S/C24H17ClN2O3S/c1-15(28)30-19-9-5-7-17(13-19)23(29)26-18-8-4-6-16(12-18)22-14-31-24(27-22)20-10-2-3-11-21(20)25/h2-14H,1H3,(H,26,29)
InChIKeyITIATWDZTDFZSB-UHFFFAOYSA-N
MW448.93 g/mol
LogP6.31
Rot. Bonds5

About [3-[[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]carbamoyl]phenyl] acetate

[3-[[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]carbamoyl]phenyl] acetate (PubChem CID 108770246) has the molecular formula C24H17ClN2O3S and a molecular weight of 448.93 g/mol. Its IUPAC name is [3-[[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]carbamoyl]phenyl] acetate
PubChem CID108770246
Molecular FormulaC24H17ClN2O3S
Molecular Weight448.93 g/mol
Exact Mass448.06
IUPAC Name[3-[[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2cccc(-c3csc(-c4ccccc4Cl)n3)c2)c1
InChIInChI=1S/C24H17ClN2O3S/c1-15(28)30-19-9-5-7-17(13-19)23(29)26-18-8-4-6-16(12-18)22-14-31-24(27-22)20-10-2-3-11-21(20)25/h2-14H,1H3,(H,26,29)
InChIKeyITIATWDZTDFZSB-UHFFFAOYSA-N
XLogP6.31
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.93
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-cyanobenzamide
CID 108748379
2-chloro-N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]benzamide
CID 108770274
2,4-dichloro-N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]benzamide
CID 108748313
N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-2-oxo-1,3-dihydroindole-5-carboxamide
CID 108809085
2-methylpropyl N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]carbamate
CID 108748316
[3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]carbamoyl]phenyl] acetate
CID 3992027
(Z)-N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-2,3-diphenylprop-2-enamide
CID 108770304
2-bromo-N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]butanamide
CID 108748311
[3-[[3-[[2-(2-chlorophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927910
N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]benzamide
CID 108748438
3-methoxy-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]benzamide
CID 21358404
N-[3-(4-benzamido-1,3-thiazol-2-yl)phenyl]-3-methoxybenzamide
CID 171982252

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]carbamoyl]phenyl] acetate (CID 108770246) is [3-[[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)Nc2cccc(-c3csc(-c4ccccc4Cl)n3)c2)c1.
What is the InChIKey of [3-[[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is ITIATWDZTDFZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O3S/c1-15(28)30-19-9-5-7-17(13-19)23(29)26-18-8-4-6-16(12-18)22-14-31-24(27-22)20-10-2-3-11-21(20)25/h2-14H,1H3,(H,26,29).
What are the key properties of [3-[[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]carbamoyl]phenyl] acetate?
[3-[[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]carbamoyl]phenyl] acetate has a molecular weight of 448.93 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108770246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).