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

C18H12Cl2N2O3S — CID 4184710

IUPACmethyl 4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1
InChIInChI=1S/C18H12Cl2N2O3S/c1-25-17(24)11-4-2-10(3-5-11)16(23)22-18-21-15(9-26-18)13-7-6-12(19)8-14(13)20/h2-9H,1H3,(H,21,22,23)
InChIKeyODKFDIWIQLRFNV-UHFFFAOYSA-N
MW407.28 g/mol
LogP5.16
Rot. Bonds4

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

methyl 4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate (PubChem CID 4184710) has the molecular formula C18H12Cl2N2O3S and a molecular weight of 407.28 g/mol. Its IUPAC name is methyl 4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
PubChem CID4184710
Molecular FormulaC18H12Cl2N2O3S
Molecular Weight407.28 g/mol
Exact Mass405.99
IUPAC Namemethyl 4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1
InChIInChI=1S/C18H12Cl2N2O3S/c1-25-17(24)11-4-2-10(3-5-11)16(23)22-18-21-15(9-26-18)13-7-6-12(19)8-14(13)20/h2-9H,1H3,(H,21,22,23)
InChIKeyODKFDIWIQLRFNV-UHFFFAOYSA-N
XLogP5.16
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.28
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate (CID 4184710) is methyl 4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1.
What is the InChIKey of methyl 4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate?
The InChIKey is ODKFDIWIQLRFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N2O3S/c1-25-17(24)11-4-2-10(3-5-11)16(23)22-18-21-15(9-26-18)13-7-6-12(19)8-14(13)20/h2-9H,1H3,(H,21,22,23).
What are the key properties of methyl 4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate?
methyl 4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate has a molecular weight of 407.28 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 4184710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).