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

C17H12Cl2N2O2S — CID 84565454

IUPACmethyl 3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)c1
InChIInChI=1S/C17H12Cl2N2O2S/c1-23-16(22)11-3-2-4-12(7-11)20-17-21-15(9-24-17)10-5-6-13(18)14(19)8-10/h2-9H,1H3,(H,20,21)
InChIKeyYUKFWAMUBUWFQD-UHFFFAOYSA-N
MW379.27 g/mol
LogP5.65
Rot. Bonds4

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

methyl 3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]benzoate (PubChem CID 84565454) has the molecular formula C17H12Cl2N2O2S and a molecular weight of 379.27 g/mol. Its IUPAC name is methyl 3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]benzoate
PubChem CID84565454
Molecular FormulaC17H12Cl2N2O2S
Molecular Weight379.27 g/mol
Exact Mass378.00
IUPAC Namemethyl 3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)c1
InChIInChI=1S/C17H12Cl2N2O2S/c1-23-16(22)11-3-2-4-12(7-11)20-17-21-15(9-24-17)10-5-6-13(18)14(19)8-10/h2-9H,1H3,(H,20,21)
InChIKeyYUKFWAMUBUWFQD-UHFFFAOYSA-N
XLogP5.65
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.27
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzoate
CID 84565441
methyl 3-[[4-[5-[2-(3-methoxycarbonylanilino)-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazol-2-yl]amino]benzoate
CID 139227752
methyl 3-[[4-(furan-2-yl)-1,3-thiazol-2-yl]amino]benzoate
CID 84566051
3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]benzoate
CID 4224537
methyl 3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]benzoate
CID 84565448
diethyl 4-[3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88647064
1-[3-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone
CID 53338346
N-[3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]acetamide
CID 84565354
N-(3-benzylphenyl)-4-(3,4-dichlorophenyl)-1,3-thiazol-2-amine
CID 58791991
1-[3-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone
CID 53338292
3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzamide
CID 142684609
3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid;hydrobromide
CID 146051372

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]benzoate (CID 84565454) is methyl 3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]benzoate is COC(=O)c1cccc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)c1.
What is the InChIKey of methyl 3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]benzoate?
The InChIKey is YUKFWAMUBUWFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O2S/c1-23-16(22)11-3-2-4-12(7-11)20-17-21-15(9-24-17)10-5-6-13(18)14(19)8-10/h2-9H,1H3,(H,20,21).
What are the key properties of methyl 3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]benzoate?
methyl 3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]benzoate has a molecular weight of 379.27 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]benzoate is sourced from PubChem (CID 84565454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).