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

C18H14Cl2N2O2S — CID 126050772

IUPACmethyl 4-[[4-(3,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(-c3ccc(Cl)c(Cl)c3)c(C)s2)cc1
InChIInChI=1S/C18H14Cl2N2O2S/c1-10-16(12-5-8-14(19)15(20)9-12)22-18(25-10)21-13-6-3-11(4-7-13)17(23)24-2/h3-9H,1-2H3,(H,21,22)
InChIKeyCFWQYYGVGVEIDZ-UHFFFAOYSA-N
MW393.30 g/mol
LogP5.96
Rot. Bonds4

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

methyl 4-[[4-(3,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate (PubChem CID 126050772) has the molecular formula C18H14Cl2N2O2S and a molecular weight of 393.30 g/mol. Its IUPAC name is methyl 4-[[4-(3,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(3,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate
PubChem CID126050772
Molecular FormulaC18H14Cl2N2O2S
Molecular Weight393.30 g/mol
Exact Mass392.02
IUPAC Namemethyl 4-[[4-(3,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(-c3ccc(Cl)c(Cl)c3)c(C)s2)cc1
InChIInChI=1S/C18H14Cl2N2O2S/c1-10-16(12-5-8-14(19)15(20)9-12)22-18(25-10)21-13-6-3-11(4-7-13)17(23)24-2/h3-9H,1-2H3,(H,21,22)
InChIKeyCFWQYYGVGVEIDZ-UHFFFAOYSA-N
XLogP5.96
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.30
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate
CID 1111716
4-(3,4-dichlorophenyl)-N-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-amine
CID 23882311
4-(3,4-dichlorophenyl)-5-methyl-N-(4-methylphenyl)-1,3-thiazol-2-amine
CID 126050050
4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoic acid
CID 780810
methyl 4-(3,4-dichlorophenyl)benzoate
CID 18526057
4-bromo-N-[4-(3,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 2276030
N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 2810041
methyl 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylbenzoate
CID 156850124
methyl 4-[[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]amino]benzoate
CID 1111719
methyl 2-(3,4-dichlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 113306371
4-acetamido-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 9094369
methyl 4-[(4-phenyl-5-propyl-1,3-thiazol-2-yl)amino]benzoate
CID 1111717

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(3,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-(3,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate (CID 126050772) is methyl 4-[[4-(3,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-(3,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-(3,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(-c3ccc(Cl)c(Cl)c3)c(C)s2)cc1.
What is the InChIKey of methyl 4-[[4-(3,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate?
The InChIKey is CFWQYYGVGVEIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O2S/c1-10-16(12-5-8-14(19)15(20)9-12)22-18(25-10)21-13-6-3-11(4-7-13)17(23)24-2/h3-9H,1-2H3,(H,21,22).
What are the key properties of methyl 4-[[4-(3,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate?
methyl 4-[[4-(3,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate has a molecular weight of 393.30 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(3,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate is sourced from PubChem (CID 126050772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).