methyl 2-[4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-1,3-oxazol-5-yl]benzoate

C21H13Cl2N3O4S — CID 176589725

IUPACmethyl 2-[4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-1,3-oxazol-5-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ocnc1C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1
InChIInChI=1S/C21H13Cl2N3O4S/c1-29-20(28)13-5-3-2-4-12(13)18-17(24-10-30-18)19(27)26-21-25-16(9-31-21)14-7-6-11(22)8-15(14)23/h2-10H,1H3,(H,25,26,27)
InChIKeyJKHRURKAZRYMOP-UHFFFAOYSA-N
MW474.33 g/mol
LogP5.81
Rot. Bonds5

About methyl 2-[4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-1,3-oxazol-5-yl]benzoate

methyl 2-[4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-1,3-oxazol-5-yl]benzoate (PubChem CID 176589725) has the molecular formula C21H13Cl2N3O4S and a molecular weight of 474.33 g/mol. Its IUPAC name is methyl 2-[4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-1,3-oxazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-1,3-oxazol-5-yl]benzoate
PubChem CID176589725
Molecular FormulaC21H13Cl2N3O4S
Molecular Weight474.33 g/mol
Exact Mass473.00
IUPAC Namemethyl 2-[4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-1,3-oxazol-5-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ocnc1C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1
InChIInChI=1S/C21H13Cl2N3O4S/c1-29-20(28)13-5-3-2-4-12(13)18-17(24-10-30-18)19(27)26-21-25-16(9-31-21)14-7-6-11(22)8-15(14)23/h2-10H,1H3,(H,25,26,27)
InChIKeyJKHRURKAZRYMOP-UHFFFAOYSA-N
XLogP5.81
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.33
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-1,3-oxazol-5-yl]benzoate with MolForge

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Related Compounds

5-(2-chlorophenyl)-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-1,3-oxazole-4-carboxamide
CID 99811303
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(dimethylamino)pyridine-3-carboxamide
CID 38904720
4-acetamido-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzamide
CID 4844502
4-chloro-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]benzamide
CID 19194946
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)quinoline-4-carboxamide
CID 3517701
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-6-methylpyridine-3-carboxamide
CID 30289420
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide
CID 30391120
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-naphthalen-2-yloxyacetamide
CID 4199066
methyl 2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]acetate
CID 15458625
3-chloro-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 5221339
2,2,2-trichloro-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 4674763
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methylbut-2-enamide
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-1,3-oxazol-5-yl]benzoate?
The IUPAC name of methyl 2-[4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-1,3-oxazol-5-yl]benzoate (CID 176589725) is methyl 2-[4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-1,3-oxazol-5-yl]benzoate.
What is the SMILES notation for methyl 2-[4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-1,3-oxazol-5-yl]benzoate?
The canonical SMILES for methyl 2-[4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-1,3-oxazol-5-yl]benzoate is COC(=O)c1ccccc1-c1ocnc1C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1.
What is the InChIKey of methyl 2-[4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-1,3-oxazol-5-yl]benzoate?
The InChIKey is JKHRURKAZRYMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N3O4S/c1-29-20(28)13-5-3-2-4-12(13)18-17(24-10-30-18)19(27)26-21-25-16(9-31-21)14-7-6-11(22)8-15(14)23/h2-10H,1H3,(H,25,26,27).
What are the key properties of methyl 2-[4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-1,3-oxazol-5-yl]benzoate?
methyl 2-[4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-1,3-oxazol-5-yl]benzoate has a molecular weight of 474.33 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-1,3-oxazol-5-yl]benzoate is sourced from PubChem (CID 176589725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).